cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1719273
title: Materials Data on Tb5Si3C by Materials Project

description: Tb5Si3C crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Tb+3.20+ sites. In the first Tb+3.20+ site, Tb+3.20+ is bonded to six equivalent Si4- atoms to form a mixture of distorted face, edge, and corner-sharing TbSi6 octahedra. The corner-sharing octahedral tilt angles are 29°. All Tb–Si bond lengths are 3.04 Å. In the second Tb+3.20+ site, Tb+3.20+ is bonded in a 2-coordinate geometry to five equivalent Si4- and two equivalent C4- atoms. There are a spread of Tb–Si bond distances ranging from 3.02–3.61 Å. Both Tb–C bond lengths are 2.50 Å. Si4- is bonded in a 9-coordinate geometry to nine Tb+3.20+ atoms. C4- is bonded to six equivalent Tb+3.20+ atoms to form face-sharing CTb6 octahedra.
DOI: 10.17188/1719274
title: Materials Data on Rb2YAuI6 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: 10.17188/1719275
title: Materials Data on Mn(IO2)2 by Materials Project

description: Mn(O2I)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Mn(O2I)2 ribbons oriented in the (1, 0, 1) direction. Mn4+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.89 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn4+ and one I2+ atom. The O–I bond length is 2.00 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn4+ and one I2+ atom. The O–I bond length is 2.03 Å. I2+ is bonded in a linear geometry to two O2- atoms.
DOI: 10.17188/1719276
title: Materials Data on ReC4S4N8Cl8O3 by Materials Project

description: ReCl6(CN2)4S4O3Cl2 crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of sixteen cyanamide molecules; four hexachlororhenium molecules; and two S4O3Cl2 ribbons oriented in the (0, 0, 1) direction. In each S4O3Cl2 ribbon, S2- is bonded in a 2-coordinate geometry to two equivalent S2-, one O2-, and one Cl1- atom. There are one shorter (1.86 Å) and one longer (2.62 Å) S–S bond lengths. The S–O bond length is 3.42 Å. The S–Cl bond length is 2.65 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both O–O bond lengths are 1.29 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent S2- and one O2- atom. Cl1- is bonded in a 3-coordinate geometry to two equivalent S2- atoms.
DOI: 10.17188/1719277
title: Materials Data on Na3Be3Pb2F13 by Materials Project

description: Na3Be3Pb2F13 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.39–2.54 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Na–F bond distances ranging from 2.42–2.95 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.28–2.93 Å. There are three inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of Be–F bond distances ranging from 1.53–1.59 Å. In the second Be2+ site, Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There is three shorter (1.56 Å) and one longer (1.58 Å) Be–F bond length. In the third Be2+ site, Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of Be–F bond distances ranging from 1.54–1.59 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.43–2.91 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.42–2.72 Å. There are thirteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Be2+ and two Pb2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Na1+, one Be2+, and one Pb2+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, one Be2+, and one Pb2+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Na1+, one Be2+, and two Pb2+ atoms. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two Na1+, one Be2+, and one Pb2+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to two Na1+, one Be2+, and one Pb2+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to two Na1+, one Be2+, and one Pb2+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to two Na1+, one Be2+, and one Pb2+ atom. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Be2+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to three Na1+ and one Be2+ atom. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to two Na1+, one Be2+, and one Pb2+ atom. In the twelfth F1- site, F1- is bonded in a 1-coordinate geometry to two Na1+, one Be2+, and one Pb2+ atom. In the thirteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Pb2+ atoms.
DOI: 10.17188/1719278
title: Materials Data on CrSiMo by Materials Project

description: CrSiMo crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Mo–Si bond distances ranging from 2.73–2.83 Å. In the second Mo2+ site, Mo2+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Mo–Si bond distances ranging from 2.77–2.81 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a distorted hexagonal planar geometry to two equivalent Cr2+ and four Si4- atoms. Both Cr–Cr bond lengths are 2.35 Å. There are a spread of Cr–Si bond distances ranging from 2.38–2.42 Å. In the second Cr2+ site, Cr2+ is bonded in a 6-coordinate geometry to four Cr2+ and two equivalent Si4- atoms. There are one shorter (2.35 Å) and one longer (2.48 Å) Cr–Cr bond lengths. There are one shorter (2.40 Å) and one longer (2.49 Å) Cr–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to six Mo2+ and six Cr2+ atoms to form SiCr6Mo6 cuboctahedra that share corners with fourteen SiCr6Mo6 cuboctahedra, edges with six SiCr6Mo6 cuboctahedra, and faces with four equivalent SiCr2Si4Mo6 cuboctahedra. In the second Si4- site, Si4- is bonded to six Mo2+, two equivalent Cr2+, and four Si4- atoms to form distorted SiCr2Si4Mo6 cuboctahedra that share corners with eight SiCr6Mo6 cuboctahedra, edges with two equivalent SiCr2Si4Mo6 cuboctahedra, and faces with ten SiCr6Mo6 cuboctahedra. There are a spread of Si–Si bond distances ranging from 2.40–2.47 Å. In the third Si4- site, Si4- is bonded to six Mo2+, two equivalent Cr2+, and four equivalent Si4- atoms to form distorted SiCr2Si4Mo6 cuboctahedra that share corners with six SiCr6Mo6 cuboctahedra, edges with six SiCr6Mo6 cuboctahedra, and faces with eight equivalent SiCr2Si4Mo6 cuboctahedra.
DOI: 10.17188/1719279
title: Materials Data on Mn6O5F7 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: 10.17188/1719280
title: Materials Data on TbTaTiO6 by Materials Project

description: TbTiTaO6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.32–2.47 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TaO6 octahedra and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 30–50°. There are a spread of Ti–O bond distances ranging from 1.87–2.20 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TiO6 octahedra and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–50°. There are a spread of Ta–O bond distances ranging from 1.90–2.17 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+, one Ti4+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+, one Ti4+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+, one Ti4+, and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Tb3+, one Ti4+, and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+, one Ti4+, and one Ta5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+, one Ti4+, and one Ta5+ atom.
DOI: 10.17188/1719281
title: Materials Data on MoAsO6 by Materials Project

description: (Mo2As2O9)2(O2)3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four trioxidane molecules and two Mo2As2O9 ribbons oriented in the (0, 0, 1) direction. In each Mo2As2O9 ribbon, there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.17 Å. In the second Mo site, Mo is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.17 Å. There are two inequivalent As sites. In the first As site, As is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of As–O bond distances ranging from 1.81–1.89 Å. In the second As site, As is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of As–O bond distances ranging from 1.82–1.87 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mo atom. In the second O site, O is bonded in a trigonal planar geometry to two Mo and one As atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Mo and one As atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two As atoms. In the fifth O site, O is bonded in a single-bond geometry to one Mo atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Mo and one As atom. In the seventh O site, O is bonded in a trigonal planar geometry to two Mo and one As atom. In the eighth O site, O is bonded in a single-bond geometry to one Mo atom. In the ninth O site, O is bonded in a single-bond geometry to one Mo atom.
DOI: 10.17188/1719282
title: Materials Data on Rb3Ta2AsS11 by Materials Project

description: Rb3Ta2AsS11 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten S+1.64- atoms. There are a spread of Rb–S bond distances ranging from 3.28–4.06 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten S+1.64- atoms. There are a spread of Rb–S bond distances ranging from 3.38–3.89 Å. In the third Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to seven S+1.64- atoms. There are a spread of Rb–S bond distances ranging from 3.41–3.69 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.64- atoms. There are a spread of Ta–S bond distances ranging from 2.24–2.80 Å. In the second Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.64- atoms. There are a spread of Ta–S bond distances ranging from 2.23–2.88 Å. As5+ is bonded in a trigonal non-coplanar geometry to three S+1.64- atoms. There are a spread of As–S bond distances ranging from 2.26–2.31 Å. There are eleven inequivalent S+1.64- sites. In the first S+1.64- site, S+1.64- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.64- atom. The S–S bond length is 2.09 Å. In the second S+1.64- site, S+1.64- is bonded in a distorted single-bond geometry to four Rb1+ and one Ta5+ atom. In the third S+1.64- site, S+1.64- is bonded in an L-shaped geometry to two Rb1+, one Ta5+, and one As5+ atom. In the fourth S+1.64- site, S+1.64- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.64- atom. The S–S bond length is 2.07 Å. In the fifth S+1.64- site, S+1.64- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Ta5+, and one As5+ atom. In the sixth S+1.64- site, S+1.64- is bonded in a 2-coordinate geometry to one Rb1+, two Ta5+, and one S+1.64- atom. In the seventh S+1.64- site, S+1.64- is bonded in a 2-coordinate geometry to two Rb1+, two Ta5+, and one S+1.64- atom. In the eighth S+1.64- site, S+1.64- is bonded in a 1-coordinate geometry to three Rb1+, two Ta5+, and one S+1.64- atom. The S–S bond length is 2.09 Å. In the ninth S+1.64- site, S+1.64- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.64- atom. In the tenth S+1.64- site, S+1.64- is bonded in a 1-coordinate geometry to four Rb1+ and one Ta5+ atom. In the eleventh S+1.64- site, S+1.64- is bonded in a distorted L-shaped geometry to three Rb1+, one Ta5+, and one As5+ atom.
DOI: 10.17188/1719283
title: Materials Data on Al(NiO2)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: 10.17188/1719284
title: Materials Data on K3NaFeCl6 by Materials Project

description: K3NaFeCl6 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 Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.08–3.20 Å. In the second K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.15–3.29 Å. In the third K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.18–3.29 Å. Na1+ is bonded to six Cl1- atoms to form distorted NaCl6 octahedra that share faces with two FeCl6 octahedra. There are a spread of Na–Cl bond distances ranging from 2.79–2.92 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share faces with two equivalent NaCl6 octahedra. There are four shorter (2.50 Å) and two longer (2.53 Å) Fe–Cl bond lengths. In the second Fe2+ site, Fe2+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share faces with two equivalent NaCl6 octahedra. There are four shorter (2.50 Å) and two longer (2.53 Å) Fe–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three K1+, one Na1+, and one Fe2+ atom to form a mixture of distorted corner and face-sharing ClK3NaFe square pyramids. In the second Cl1- site, Cl1- is bonded to three K1+, one Na1+, and one Fe2+ atom to form a mixture of distorted corner and face-sharing ClK3NaFe square pyramids. In the third Cl1- site, Cl1- is bonded to three K1+, one Na1+, and one Fe2+ atom to form a mixture of distorted corner and face-sharing ClK3NaFe square pyramids. In the fourth Cl1- site, Cl1- is bonded to three K1+, one Na1+, and one Fe2+ atom to form a mixture of distorted corner and face-sharing ClK3NaFe square pyramids. In the fifth Cl1- site, Cl1- is bonded to three K1+, one Na1+, and one Fe2+ atom to form a mixture of distorted corner and face-sharing ClK3NaFe square pyramids. In the sixth Cl1- site, Cl1- is bonded to three K1+, one Na1+, and one Fe2+ atom to form a mixture of distorted corner and face-sharing ClK3NaFe square pyramids.
DOI: 10.17188/1719285
title: Materials Data on Mn3Br by Materials Project

description: Mn3Br is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to eight Mn and four equivalent Br atoms to form distorted MnMn8Br4 cuboctahedra that share corners with twelve equivalent MnMn8Br4 cuboctahedra, edges with eight equivalent MnMn8Br4 cuboctahedra, edges with eight equivalent BrMn12 cuboctahedra, faces with four equivalent BrMn12 cuboctahedra, and faces with ten equivalent MnMn8Br4 cuboctahedra. There are four shorter (2.79 Å) and four longer (2.96 Å) Mn–Mn bond lengths. All Mn–Br bond lengths are 2.96 Å. In the second Mn site, Mn is bonded in a square co-planar geometry to eight equivalent Mn and four equivalent Br atoms. All Mn–Br bond lengths are 2.79 Å. Br is bonded to twelve Mn atoms to form BrMn12 cuboctahedra that share corners with four equivalent BrMn12 cuboctahedra, edges with eight equivalent BrMn12 cuboctahedra, edges with sixteen equivalent MnMn8Br4 cuboctahedra, faces with four equivalent BrMn12 cuboctahedra, and faces with eight equivalent MnMn8Br4 cuboctahedra.
DOI: 10.17188/1719286
title: Materials Data on H2Pd(S2O7)2 by Materials Project

description: PdH2(S2O7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pd2+ is bonded to six O2- atoms to form PdO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Pd–O bond distances ranging from 2.24–2.26 Å. H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent PdO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of S–O bond distances ranging from 1.44–1.70 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one PdO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of S–O bond distances ranging from 1.43–1.61 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Pd2+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Pd2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one H1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Pd2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom.
DOI: 10.17188/1719287
title: Materials Data on Li3CoPCO7 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: 10.17188/1719288
title: Materials Data on Co3S by Materials Project

description: Co3S is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Co is bonded to eight equivalent Co and four equivalent S atoms to form distorted CoCo8S4 cuboctahedra that share corners with four equivalent SCo12 cuboctahedra, corners with fourteen equivalent CoCo8S4 cuboctahedra, edges with six equivalent SCo12 cuboctahedra, edges with twelve equivalent CoCo8S4 cuboctahedra, faces with four equivalent SCo12 cuboctahedra, and faces with sixteen equivalent CoCo8S4 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.47–2.60 Å. There are two shorter (2.46 Å) and two longer (2.58 Å) Co–S bond lengths. S is bonded to twelve equivalent Co atoms to form SCo12 cuboctahedra that share corners with six equivalent SCo12 cuboctahedra, corners with twelve equivalent CoCo8S4 cuboctahedra, edges with eighteen equivalent CoCo8S4 cuboctahedra, faces with eight equivalent SCo12 cuboctahedra, and faces with twelve equivalent CoCo8S4 cuboctahedra.
DOI: 10.17188/1719289
title: Materials Data on Sr5V3O12F 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: 10.17188/1719290
title: Materials Data on HfO2 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: 10.17188/1719291
title: Materials Data on VAg2AsO6 by Materials Project

description: VAg2AsO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.28 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.24–2.98 Å. In the second Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.27–3.15 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ag1+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one V5+, two Ag1+, and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Ag1+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Ag1+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent V5+ and two Ag1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one V5+ and four Ag1+ atoms.
DOI: 10.17188/1719292
title: Materials Data on Ca5Mn8O13 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