cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1698473
title: Materials Data on UC2S(NO2)4 by Materials Project

description: UC2S(NO4)2N2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of eight ammonia molecules and two UC2S(NO4)2 ribbons oriented in the (1, 0, 0) direction. In each UC2S(NO4)2 ribbon, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with three equivalent SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.79–2.61 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N1+ and one O2- atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–O bond length is 1.32 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.21 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a distorted single-bond geometry to one C4+ atom. In the second N1+ site, N1+ is bonded in a single-bond geometry to one C4+ atom. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one C4+ atom.
DOI: 10.17188/1698475
title: Materials Data on Ba2La2Mn4O11 by Materials Project

description: Ba2La2Mn4O11 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent MnO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.85–3.23 Å. La3+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.59–2.74 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three equivalent MnO6 octahedra, corners with two equivalent MnO5 trigonal bipyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Mn–O bond distances ranging from 1.94–2.09 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent MnO5 trigonal bipyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mn–O bond distances ranging from 1.94–2.23 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Mn3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two Mn3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Mn3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Mn3+ atoms. In the fifth O2- site, O2- is bonded to four equivalent Ba2+ and two Mn3+ atoms to form a mixture of distorted corner and edge-sharing OBa4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1698476
title: Materials Data on BaGa2SiS6 by Materials Project

description: BaGa2SiS6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to eleven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.47–3.78 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two equivalent GaS4 tetrahedra and corners with two equivalent SiS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.26–2.33 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two equivalent GaS4 tetrahedra and corners with two equivalent SiS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.34 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four GaS4 tetrahedra. There are three shorter (2.14 Å) and one longer (2.15 Å) Si–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Ga3+ atoms. In the second S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ba2+, one Ga3+, and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ba2+, one Ga3+, and one Si4+ atom. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ba2+, one Ga3+, and one Si4+ atom. In the fifth S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Ga3+ atoms. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to one Ba2+, one Ga3+, and one Si4+ atom.
DOI: 10.17188/1698477
title: Materials Data on VO2 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: 10.17188/1698478
title: Materials Data on SrMg6Nb by Materials Project

description: SrMg6Nb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to twelve Mg atoms to form SrMg12 cuboctahedra that share corners with four equivalent SrMg12 cuboctahedra, corners with eight equivalent NbMg12 cuboctahedra, edges with eight equivalent MgSr2Mg8Nb2 cuboctahedra, faces with two equivalent SrMg12 cuboctahedra, faces with four equivalent MgSr2Mg8Nb2 cuboctahedra, and faces with four equivalent NbMg12 cuboctahedra. There are a spread of Sr–Mg bond distances ranging from 3.24–3.43 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Sr, eight Mg, and two equivalent Nb atoms to form distorted MgSr2Mg8Nb2 cuboctahedra that share corners with twelve equivalent MgSr2Mg8Nb2 cuboctahedra, edges with four equivalent SrMg12 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, faces with two equivalent SrMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with six equivalent MgSr2Mg8Nb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.24–3.26 Å. There are one shorter (3.23 Å) and one longer (3.25 Å) Mg–Nb bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Sr, six Mg, and two equivalent Nb atoms. There are one shorter (2.89 Å) and one longer (2.90 Å) Mg–Mg bond lengths. Both Mg–Nb bond lengths are 3.07 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Sr, six Mg, and two equivalent Nb atoms. Both Mg–Nb bond lengths are 3.08 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Sr, six Mg, and two equivalent Nb atoms. Both Mg–Nb bond lengths are 3.09 Å. Nb is bonded to twelve Mg atoms to form NbMg12 cuboctahedra that share corners with four equivalent NbMg12 cuboctahedra, corners with eight equivalent SrMg12 cuboctahedra, edges with eight equivalent MgSr2Mg8Nb2 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, faces with four equivalent SrMg12 cuboctahedra, and faces with four equivalent MgSr2Mg8Nb2 cuboctahedra.
DOI: 10.17188/1698480
title: Materials Data on Al3(PO8)2 by Materials Project

description: Al3(PO8)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Al3(PO8)2 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Al sites. In the first Al site, Al is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Al–O bond distances ranging from 1.75–2.03 Å. In the second Al site, Al is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Al–O bond distances ranging from 1.73–2.01 Å. In the third Al site, Al is bonded to five O atoms to form distorted AlO5 trigonal bipyramids that share corners with three PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.81–1.90 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent AlO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.50–1.57 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the seventh O site, O is bonded in a linear geometry to one Al and one P atom. In the eighth O site, O is bonded in a single-bond geometry to one P atom. In the ninth O site, O is bonded in a 2-coordinate geometry to two Al and one O atom. The O–O bond length is 1.56 Å. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Al and one O atom. The O–O bond length is 1.26 Å. In the eleventh O site, O is bonded in a 2-coordinate geometry to two Al and one O atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to two Al and one O atom. The O–O bond length is 1.92 Å. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to two O atoms. The O–O bond length is 1.21 Å. In the fourteenth O site, O is bonded in a single-bond geometry to one O atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Al atom. In the sixteenth O site, O is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1698481
title: Materials Data on CsCdI3O by Materials Project

description: CsCdOI3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a distorted bent 120 degrees geometry to two O and one I atom. There are one shorter (2.93 Å) and one longer (3.15 Å) Cs–O bond lengths. The Cs–I bond length is 4.25 Å. In the second Cs site, Cs is bonded in a 2-coordinate geometry to two O and two equivalent I atoms. There are one shorter (3.08 Å) and one longer (3.22 Å) Cs–O bond lengths. There are one shorter (3.84 Å) and one longer (4.04 Å) Cs–I bond lengths. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to four I atoms to form corner-sharing CdI4 tetrahedra. There are a spread of Cd–I bond distances ranging from 2.80–2.90 Å. In the second Cd site, Cd is bonded to four I atoms to form corner-sharing CdI4 tetrahedra. There are a spread of Cd–I bond distances ranging from 2.77–2.91 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two Cs and one I atom. The O–I bond length is 1.93 Å. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two Cs and two I atoms. There are one shorter (2.62 Å) and one longer (2.67 Å) O–I bond lengths. There are six inequivalent I sites. In the first I site, I is bonded in a 2-coordinate geometry to one Cd and one O atom. In the second I site, I is bonded in a distorted bent 120 degrees geometry to one Cd and one O atom. In the third I site, I is bonded in a water-like geometry to two Cd atoms. In the fourth I site, I is bonded in a distorted L-shaped geometry to one Cs and two Cd atoms. In the fifth I site, I is bonded in a distorted water-like geometry to one Cd and one O atom. In the sixth I site, I is bonded in a 3-coordinate geometry to two equivalent Cs and one Cd atom.
DOI: 10.17188/1698482
title: Materials Data on NaSe by Materials Project

description: NaSe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent Se1- atoms to form a mixture of corner and edge-sharing NaSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Se bond lengths are 2.99 Å. Se1- is bonded to six equivalent Na1+ atoms to form a mixture of corner and edge-sharing SeNa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1698483
title: Materials Data on HgAsPd5 by Materials Project

description: Pd5HgAs crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to eight equivalent Pd and four equivalent Hg atoms to form PdHg4Pd8 cuboctahedra that share corners with four equivalent PdHg4Pd8 cuboctahedra, faces with four equivalent PdHg4Pd8 cuboctahedra, and faces with four equivalent HgPd12 cuboctahedra. All Pd–Pd bond lengths are 2.92 Å. All Pd–Hg bond lengths are 2.87 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to seven Pd, two equivalent Hg, and two equivalent As atoms. There are four shorter (2.87 Å) and one longer (2.97 Å) Pd–Pd bond lengths. Both Pd–Hg bond lengths are 2.92 Å. Both Pd–As bond lengths are 2.52 Å. Hg is bonded to twelve Pd atoms to form HgPd12 cuboctahedra that share corners with four equivalent HgPd12 cuboctahedra, faces with four equivalent PdHg4Pd8 cuboctahedra, and faces with four equivalent HgPd12 cuboctahedra. As is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1698484
title: Materials Data on K3Mo by Materials Project

description: K3Mo is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded in a distorted square co-planar geometry to four equivalent Mo atoms. All K–Mo bond lengths are 4.16 Å. Mo is bonded to twelve equivalent K atoms to form a mixture of corner and face-sharing MoK12 cuboctahedra.
DOI: 10.17188/1698485
title: Materials Data on Li12MnCo3P4(CO7)4 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: 10.17188/1698487
title: Materials Data on In2O3 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: 10.17188/1698488
title: Materials Data on Na3P3HO9 by Materials Project

description: Na3P3HO9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Na–H bond length is 2.56 Å. There are a spread of Na–O bond distances ranging from 2.31–2.94 Å. In the second Na1+ site, Na1+ is bonded to one H1+ and five O2- atoms to form distorted NaHO5 octahedra that share corners with five PO4 tetrahedra and edges with two equivalent NaHO5 octahedra. The Na–H bond length is 2.55 Å. There are a spread of Na–O bond distances ranging from 2.32–2.61 Å. There are two inequivalent P+4.67+ sites. In the first P+4.67+ site, P+4.67+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaHO5 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–64°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the second P+4.67+ site, P+4.67+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaHO5 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There is two shorter (1.50 Å) and two longer (1.64 Å) P–O bond length. H1+ is bonded in a distorted T-shaped geometry to three Na1+ atoms. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P+4.67+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na1+ and one P+4.67+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and two P+4.67+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P+4.67+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one P+4.67+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P+4.67+ atoms.
DOI: 10.17188/1698489
title: Materials Data on SiPHO5 by Materials Project

description: SiPO4(OH) crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with two equivalent SiO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Si–O bond distances ranging from 1.74–1.84 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent SiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–40°. All P–O bond lengths are 1.54 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Si4+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom.
DOI: 10.17188/1698490
title: Materials Data on Ce2Mg by Materials Project

description: MgCe2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten equivalent Ce atoms to form a mixture of face, edge, and corner-sharing MgCe10Mg2 cuboctahedra. Both Mg–Mg bond lengths are 3.29 Å. There are a spread of Mg–Ce bond distances ranging from 3.38–3.44 Å. Ce is bonded in a 12-coordinate geometry to five equivalent Mg and seven equivalent Ce atoms. There are a spread of Ce–Ce bond distances ranging from 2.72–3.75 Å.
DOI: 10.17188/1698492
title: Materials Data on Li5Co3O8 by Materials Project

description: Li5Co3O8 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five CoO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.03–2.18 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four CoO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.02–2.15 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are four shorter (2.04 Å) and two longer (2.05 Å) Li–O bond lengths. There are two inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Co–O bond distances ranging from 1.86–1.95 Å. In the second Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There is four shorter (1.93 Å) and two longer (1.94 Å) Co–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Co+3.67+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second O2- site, O2- is bonded to four Li1+ and two Co+3.67+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to three Li1+ and three Co+3.67+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fourth O2- site, O2- is bonded to four Li1+ and two Co+3.67+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.
DOI: 10.17188/1698493
title: Materials Data on Cr(ClO2)2 by Materials Project

description: Cr(O2Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Cr(O2Cl)2 ribbons oriented in the (1, 0, 0) direction. Cr is bonded in a distorted octahedral geometry to four O and two equivalent Cl atoms. There is two shorter (1.67 Å) and two longer (1.90 Å) Cr–O bond length. Both Cr–Cl bond lengths are 2.48 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Cr and one Cl atom. The O–Cl bond length is 1.66 Å. In the second O site, O is bonded in a single-bond geometry to one Cr atom. Cl is bonded in a water-like geometry to one Cr and one O atom.
DOI: 10.17188/1698494
title: Materials Data on Li4Mn8O9F7 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