cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1737203
title: Materials Data on Mg26Ag7 by Materials Project

description: Mg26Ag7 crystallizes in the cubic Fm-3 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted linear geometry to two Ag atoms. There are one shorter (2.72 Å) and one longer (2.91 Å) Mg–Ag bond lengths. In the second Mg site, Mg is bonded in a distorted linear geometry to two equivalent Ag atoms. Both Mg–Ag bond lengths are 2.80 Å. In the third Mg site, Mg is bonded to four Ag atoms to form a mixture of distorted edge and corner-sharing MgAg4 tetrahedra. There are one shorter (2.86 Å) and three longer (3.08 Å) Mg–Ag bond lengths. In the fourth Mg site, Mg is bonded in a q6 geometry to twelve equivalent Mg atoms. All Mg–Mg bond lengths are 3.21 Å. In the fifth Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and three equivalent Ag atoms. There are a spread of Mg–Ag bond distances ranging from 2.78–3.10 Å. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded in a 10-coordinate geometry to ten Mg atoms. In the second Ag site, Ag is bonded in a cuboctahedral geometry to twelve equivalent Mg atoms. In the third Ag site, Ag is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1737204
title: Materials Data on Cu2AgAu by Materials Project

description: AuAgCu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two AuAgCu2 ribbons oriented in the (0, 1, 0) direction. Au is bonded in a linear geometry to two equivalent Cu atoms. Both Au–Cu bond lengths are 2.53 Å. Ag is bonded in a linear geometry to two equivalent Cu atoms. Both Ag–Cu bond lengths are 2.55 Å. Cu is bonded in a linear geometry to one Au and one Ag atom.
DOI: 10.17188/1737206
title: Materials Data on Cs3ScF6 by Materials Project

description: Cs3ScF6 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (3.09 Å) and four longer (3.43 Å) Cs–F bond lengths. In the second Cs1+ site, Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with six equivalent ScF6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are two shorter (2.91 Å) and four longer (2.93 Å) Cs–F bond lengths. Sc3+ is bonded to six F1- atoms to form ScF6 octahedra that share corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. All Sc–F bond lengths are 2.05 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three Cs1+ and one Sc3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to five Cs1+ and one Sc3+ atom.
DOI: 10.17188/1737207
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is Low Tridymite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are one shorter (2.72 Å) and three longer (2.73 Å) Ce–Se bond lengths. In the second Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are one shorter (2.72 Å) and three longer (2.73 Å) Ce–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the third Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the fifth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms.
DOI: 10.17188/1737208
title: Materials Data on LiVBO4 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: 10.17188/1737209
title: Materials Data on TiCuSiAs by Materials Project

description: TiCuSiAs is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ti4+ is bonded in a 8-coordinate geometry to four equivalent Si4- and four equivalent As1- atoms. All Ti–Si bond lengths are 2.68 Å. All Ti–As bond lengths are 2.66 Å. Cu1+ is bonded in a 4-coordinate geometry to four equivalent As1- atoms. All Cu–As bond lengths are 2.52 Å. Si4- is bonded in a 8-coordinate geometry to four equivalent Ti4+ and four equivalent Si4- atoms. All Si–Si bond lengths are 2.52 Å. As1- is bonded in a 8-coordinate geometry to four equivalent Ti4+ and four equivalent Cu1+ atoms.
DOI: 10.17188/1737210
title: Materials Data on Cu(N3O2)2 by Materials Project

description: CuN4(NO2)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four nitrous acid molecules and two CuN4 clusters. In each CuN4 cluster, Cu2+ is bonded in a square co-planar geometry to four equivalent N1+ atoms. All Cu–N bond lengths are 1.83 Å. N1+ is bonded in a single-bond geometry to one Cu2+ atom.
DOI: 10.17188/1737211
title: Materials Data on ErWC2 by Materials Project

description: ErWC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er3+ is bonded to seven C4- atoms to form distorted ErC7 pentagonal bipyramids that share corners with four equivalent ErC7 pentagonal bipyramids, corners with three equivalent WC5 trigonal bipyramids, edges with four equivalent ErC7 pentagonal bipyramids, edges with seven equivalent WC5 trigonal bipyramids, and faces with two equivalent ErC7 pentagonal bipyramids. There are a spread of Er–C bond distances ranging from 2.44–2.57 Å. W5+ is bonded to five C4- atoms to form WC5 trigonal bipyramids that share corners with three equivalent ErC7 pentagonal bipyramids, corners with four equivalent WC5 trigonal bipyramids, edges with seven equivalent ErC7 pentagonal bipyramids, and edges with two equivalent WC5 trigonal bipyramids. There are a spread of W–C bond distances ranging from 2.02–2.28 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent Er3+ and two equivalent W5+ atoms to form a mixture of corner, edge, and face-sharing CEr4W2 octahedra. The corner-sharing octahedra tilt angles range from 11–60°. In the second C4- site, C4- is bonded to three equivalent Er3+ and three equivalent W5+ atoms to form a mixture of corner, edge, and face-sharing CEr3W3 octahedra. The corner-sharing octahedra tilt angles range from 11–60°.
DOI: 10.17188/1737213
title: Materials Data on LiCo(CO3)2 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: 10.17188/1737214
title: Materials Data on Fe2Ir2O5 by Materials Project

description: Fe2Ir2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Fe2+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.94 Å) and four longer (2.05 Å) Fe–O bond length. There are two inequivalent Ir3+ sites. In the first Ir3+ site, Ir3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ir–O bond lengths are 2.11 Å. In the second Ir3+ site, Ir3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ir–O bond lengths are 2.45 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Fe2+ and two equivalent Ir3+ atoms to form OFe2Ir2 tetrahedra that share corners with two equivalent OFe2Ir4 octahedra, corners with ten equivalent OFe2Ir2 tetrahedra, and edges with five equivalent OFe2Ir2 tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the second O2- site, O2- is bonded to two equivalent Fe2+ and four equivalent Ir3+ atoms to form OFe2Ir4 octahedra that share corners with four equivalent OFe2Ir4 octahedra, corners with eight equivalent OFe2Ir2 tetrahedra, and edges with four equivalent OFe2Ir4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1737216
title: Materials Data on Co4OF11 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: 10.17188/1737217
title: Materials Data on YbGdS3 by Materials Project

description: YbGdS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb3+ is bonded to seven S2- atoms to form a mixture of distorted corner and edge-sharing YbS7 pentagonal bipyramids. There are a spread of Yb–S bond distances ranging from 2.74–2.93 Å. Gd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.79–3.21 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb3+ and three equivalent Gd3+ atoms. In the second S2- site, S2- is bonded to three equivalent Yb3+ and two equivalent Gd3+ atoms to form distorted SYb3Gd2 trigonal bipyramids that share corners with eight equivalent SYb2Gd3 square pyramids, edges with two equivalent SYb2Gd3 square pyramids, and edges with four equivalent SYb3Gd2 trigonal bipyramids. In the third S2- site, S2- is bonded to two equivalent Yb3+ and three equivalent Gd3+ atoms to form distorted SYb2Gd3 square pyramids that share corners with eight equivalent SYb3Gd2 trigonal bipyramids, edges with four equivalent SYb2Gd3 square pyramids, and edges with two equivalent SYb3Gd2 trigonal bipyramids.
DOI: 10.17188/1737218
title: Materials Data on Hf4GeSb7 by Materials Project

description: Hf4GeSb7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight Sb+2.86- atoms. There are a spread of Hf–Sb bond distances ranging from 2.93–3.18 Å. In the second Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight Sb+2.86- atoms. There are a spread of Hf–Sb bond distances ranging from 3.00–3.30 Å. In the third Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven Sb+2.86- atoms. There are a spread of Hf–Sb bond distances ranging from 2.95–3.10 Å. In the fourth Hf4+ site, Hf4+ is bonded in a 9-coordinate geometry to nine Sb+2.86- atoms. There are a spread of Hf–Sb bond distances ranging from 2.97–3.29 Å. Ge4+ is bonded in a distorted rectangular see-saw-like geometry to four Sb+2.86- atoms. There are two shorter (2.81 Å) and two longer (3.06 Å) Ge–Sb bond lengths. There are seven inequivalent Sb+2.86- sites. In the first Sb+2.86- site, Sb+2.86- is bonded in a 7-coordinate geometry to five Hf4+ and two equivalent Sb+2.86- atoms. Both Sb–Sb bond lengths are 3.14 Å. In the second Sb+2.86- site, Sb+2.86- is bonded in a 5-coordinate geometry to five Hf4+ atoms. In the third Sb+2.86- site, Sb+2.86- is bonded in a 7-coordinate geometry to five Hf4+ and two equivalent Sb+2.86- atoms. Both Sb–Sb bond lengths are 3.15 Å. In the fourth Sb+2.86- site, Sb+2.86- is bonded in a 7-coordinate geometry to five Hf4+ and two equivalent Ge4+ atoms. In the fifth Sb+2.86- site, Sb+2.86- is bonded in a 8-coordinate geometry to four Hf4+ and four Sb+2.86- atoms. Both Sb–Sb bond lengths are 2.93 Å. In the sixth Sb+2.86- site, Sb+2.86- is bonded in a 6-coordinate geometry to four Hf4+ and two equivalent Ge4+ atoms. In the seventh Sb+2.86- site, Sb+2.86- is bonded in a 8-coordinate geometry to four Hf4+ and four Sb+2.86- atoms.
DOI: 10.17188/1737219
title: Materials Data on KPr(WO4)2 by Materials Project

description: KPr(WO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.61–3.03 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.62 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.83–2.15 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.82–2.19 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Pr3+, and two W6+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Pr3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Pr3+, and one W6+ atom. In the fourth O2- site, O2- is bonded to one K1+ and three W6+ atoms to form distorted edge-sharing OKW3 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Pr3+, and one W6+ atom.
DOI: 10.17188/1737220
title: Materials Data on RbH3WO7 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: 10.17188/1737222
title: Materials Data on Sn2WO5 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: 10.17188/1737224
title: Materials Data on Ge2N2O by Materials Project

description: Ge2N2O crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four 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 are a spread of Ge–N bond distances ranging from 1.82–1.85 Å. The Ge–O bond length is 1.80 Å. In the second Ge4+ site, Ge4+ is bonded to four N3- atoms to form corner-sharing GeN4 tetrahedra. There are a spread of Ge–N bond distances ranging from 1.86–1.89 Å. In the third Ge4+ site, Ge4+ is bonded to three N3- and one O2- atom to form corner-sharing GeN3O tetrahedra. There are a spread of Ge–N bond distances ranging from 1.84–1.88 Å. The Ge–O bond length is 1.83 Å. In the fourth Ge4+ site, Ge4+ is bonded to two N3- and two O2- atoms to form corner-sharing GeN2O2 tetrahedra. Both Ge–N bond lengths are 1.87 Å. Both Ge–O bond lengths are 1.80 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three Ge4+ atoms. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to three Ge4+ atoms. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to three Ge4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to three Ge4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Ge4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms.
DOI: 10.17188/1737225
title: Materials Data on Na5Gd4Si4O16F by Materials Project

description: Na5Gd4Si4O16F crystallizes in the tetragonal I-4 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 seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.87 Å. In the second Na1+ site, Na1+ is bonded in a distorted q6 geometry to eight O2- and two equivalent F1- atoms. There are four shorter (2.63 Å) and four longer (2.84 Å) Na–O bond lengths. Both Na–F bond lengths are 2.74 Å. Gd3+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Gd–O bond distances ranging from 2.31–2.58 Å. The Gd–F bond length is 2.57 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent FNa2Gd4O8 octahedra. The corner-sharing octahedra tilt angles range from 30–44°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Gd3+, one Si4+, and one F1- atom. The O–F bond length is 2.81 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Gd3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Na1+, one Gd3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Gd3+, one Si4+, and one F1- atom. The O–F bond length is 2.72 Å. F1- is bonded to two equivalent Na1+, four equivalent Gd3+, and eight O2- atoms to form distorted FNa2Gd4O8 octahedra that share corners with two equivalent FNa2Gd4O8 octahedra and corners with eight equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1737226
title: Materials Data on Ba(Cu3P)2 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: 10.17188/1737227
title: Materials Data on Tb2AgSb3 by Materials Project

description: (TbSb)2AgSb crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one antimony molecule, one silver molecule, and two TbSb clusters. In each TbSb cluster, Tb3+ is bonded in a single-bond geometry to one Sb+2.33- atom. The Tb–Sb bond length is 2.64 Å. Sb+2.33- is bonded in a single-bond geometry to one Tb3+ atom.
DOI: 10.17188/1737228
title: Materials Data on Mn3Te by Materials Project

description: Mn3Te is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to eight equivalent Mn and four equivalent Te atoms. There are a spread of Mn–Mn bond distances ranging from 2.48–2.96 Å. There are two shorter (2.72 Å) and two longer (2.77 Å) Mn–Te bond lengths. In the second Mn site, Mn is bonded in a 12-coordinate geometry to eight equivalent Mn and four equivalent Te atoms. There are a spread of Mn–Mn bond distances ranging from 2.48–2.96 Å. There are two shorter (2.72 Å) and two longer (2.77 Å) Mn–Te bond lengths. Te is bonded to twelve Mn atoms to form a mixture of face and corner-sharing TeMn12 cuboctahedra.
DOI: 10.17188/1737230
title: Materials Data on Ba(MoSe)3 by Materials Project

description: Ba(MoSe)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to nine Se atoms. There are a spread of Ba–Se bond distances ranging from 3.43–3.49 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted see-saw-like geometry to four Se atoms. There are a spread of Mo–Se bond distances ranging from 2.68–2.75 Å. In the second Mo site, Mo is bonded in a distorted see-saw-like geometry to four Se atoms. There are a spread of Mo–Se bond distances ranging from 2.68–2.75 Å. In the third Mo site, Mo is bonded in a distorted see-saw-like geometry to four Se atoms. There are two shorter (2.68 Å) and two longer (2.74 Å) Mo–Se bond lengths. There are three inequivalent Se sites. In the first Se site, Se is bonded to three equivalent Ba and four Mo atoms to form a mixture of distorted corner, edge, and face-sharing SeBa3Mo4 hexagonal pyramids. In the second Se site, Se is bonded to three equivalent Ba and four Mo atoms to form a mixture of distorted corner, edge, and face-sharing SeBa3Mo4 hexagonal pyramids. In the third Se site, Se is bonded to three equivalent Ba and four Mo atoms to form a mixture of distorted corner, edge, and face-sharing SeBa3Mo4 hexagonal pyramids.
DOI: 10.17188/1737231
title: Materials Data on K2TlIrF6 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: 10.17188/1737232
title: Materials Data on Ti4Co4Si7 by Materials Project

description: Ti4Co4Si7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to seven Si+2.86- atoms to form TiSi7 pentagonal bipyramids that share corners with eight equivalent CoSi6 octahedra, corners with eight TiSi7 pentagonal bipyramids, edges with three equivalent TiSi7 pentagonal bipyramids, faces with four equivalent CoSi6 octahedra, and faces with six TiSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Ti–Si bond distances ranging from 2.61–2.80 Å. In the second Ti4+ site, Ti4+ is bonded to seven Si+2.86- atoms to form TiSi7 pentagonal bipyramids that share corners with eight equivalent CoSi6 octahedra, corners with eight TiSi7 pentagonal bipyramids, an edgeedge with one TiSi7 pentagonal bipyramid, faces with four equivalent CoSi6 octahedra, and faces with six TiSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of Ti–Si bond distances ranging from 2.58–2.77 Å. Co1+ is bonded to six Si+2.86- atoms to form distorted CoSi6 octahedra that share corners with six equivalent CoSi6 octahedra, corners with eight TiSi7 pentagonal bipyramids, edges with three equivalent CoSi6 octahedra, faces with two equivalent CoSi6 octahedra, and faces with four TiSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–39°. There are two shorter (2.29 Å) and four longer (2.34 Å) Co–Si bond lengths. There are four inequivalent Si+2.86- sites. In the first Si+2.86- site, Si+2.86- is bonded in a 9-coordinate geometry to five Ti4+ and four equivalent Co1+ atoms. In the second Si+2.86- site, Si+2.86- is bonded in a 12-coordinate geometry to four Ti4+ and four equivalent Co1+ atoms. In the third Si+2.86- site, Si+2.86- is bonded in a 6-coordinate geometry to one Ti4+, four equivalent Co1+, and one Si+2.86- atom. The Si–Si bond length is 2.37 Å. In the fourth Si+2.86- site, Si+2.86- is bonded in a 10-coordinate geometry to eight Ti4+ and two equivalent Si+2.86- atoms. Both Si–Si bond lengths are 2.46 Å.
DOI: 10.17188/1737233
title: Materials Data on Mn(IO3)2 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