cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1717526
title: Materials Data on Li3Eu2(BO3)3 by Materials Project

description: Li3Eu2(BO3)3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.18 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.67 Å. In the third Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.03 Å. There are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded to four O2- atoms to form distorted corner-sharing EuO4 tetrahedra. There are a spread of Eu–O bond distances ranging from 2.11–2.42 Å. In the second Eu3+ site, Eu3+ is bonded to four O2- atoms to form corner-sharing EuO4 tetrahedra. There are a spread of Eu–O bond distances ranging from 2.13–2.35 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.44 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.43 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Eu3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Eu3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one Eu3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Eu3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Eu3+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Eu3+ atoms.
DOI: 10.17188/1717528
title: Materials Data on Re(ClO)3 by Materials Project

description: Re(OCl)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Re(OCl)3 clusters. Re is bonded in a 5-coordinate geometry to three O and three Cl atoms. There are a spread of Re–O bond distances ranging from 1.71–1.99 Å. There are a spread of Re–Cl bond distances ranging from 2.26–2.77 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Re atom. In the second O site, O is bonded in a single-bond geometry to one Re atom. In the third O site, O is bonded in a distorted single-bond geometry to one Re and one Cl atom. The O–Cl bond length is 2.33 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 1-coordinate geometry to one Re and one O atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Re atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Re atom.
DOI: 10.17188/1717530
title: Materials Data on LiNiPO4 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: 10.17188/1717531
title: Materials Data on Ce3Pt2 by Materials Project

description: Ce3Pt2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ce sites. In the first Ce site, Ce is bonded in an octahedral geometry to six Pt atoms. There are four shorter (3.03 Å) and two longer (3.04 Å) Ce–Pt bond lengths. In the second Ce site, Ce is bonded in a 6-coordinate geometry to six Pt atoms. There are a spread of Ce–Pt bond distances ranging from 2.96–3.15 Å. In the third Ce site, Ce is bonded in a 5-coordinate geometry to five Pt atoms. There are a spread of Ce–Pt bond distances ranging from 2.90–3.39 Å. In the fourth Ce site, Ce is bonded in a 5-coordinate geometry to five Pt atoms. There are a spread of Ce–Pt bond distances ranging from 2.90–3.38 Å. In the fifth Ce site, Ce is bonded in a 5-coordinate geometry to five Pt atoms. There are a spread of Ce–Pt bond distances ranging from 2.90–3.40 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to eight Ce and one Pt atom. The Pt–Pt bond length is 2.96 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to eight Ce and one Pt atom. The Pt–Pt bond length is 2.97 Å. In the third Pt site, Pt is bonded in a 9-coordinate geometry to eight Ce and one Pt atom. The Pt–Pt bond length is 2.97 Å.
DOI: 10.17188/1717532
title: Materials Data on YAl3Fe2 by Materials Project

description: YFe2Al3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to two equivalent Y, four equivalent Fe, and five Al atoms. Both Y–Y bond lengths are 2.75 Å. There are two shorter (3.02 Å) and two longer (3.05 Å) Y–Fe bond lengths. There are a spread of Y–Al bond distances ranging from 3.09–3.26 Å. Fe is bonded in a 8-coordinate geometry to two equivalent Y and six Al atoms. There are a spread of Fe–Al bond distances ranging from 2.45–2.52 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 5-coordinate geometry to one Y, four equivalent Fe, and four Al atoms. There are two shorter (2.75 Å) and two longer (2.80 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 9-coordinate geometry to two equivalent Y, four equivalent Fe, and three Al atoms. Both Al–Al bond lengths are 2.75 Å.
DOI: 10.17188/1717533
title: Materials Data on Nb(PO3)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: 10.17188/1717535
title: Materials Data on CsLu(SO4)2 by Materials Project

description: CsLu(SO4)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.70 Å. Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.21–2.35 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Lu3+, and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Lu3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Lu3+, and one S6+ atom.
DOI: 10.17188/1717536
title: Materials Data on V3FeNi2(PO4)6 by Materials Project

description: V3FeNi2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (2.02 Å) V–O bond length. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one NiO6 octahedra. There is three shorter (1.93 Å) and three longer (2.03 Å) V–O bond length. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (2.02 Å) V–O bond length. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one NiO6 octahedra. There are three shorter (1.94 Å) and three longer (2.08 Å) Fe–O bond lengths. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one VO6 octahedra, and a faceface with one FeO6 octahedra. There are three shorter (2.13 Å) and three longer (2.16 Å) Ni–O bond lengths. In the second Ni2+ site, Ni2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.16 Å) and three longer (2.17 Å) Ni–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one NiO6 octahedra, and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 27–49°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one NiO6 octahedra, and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 26–50°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Ni2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Ni2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe2+, one Ni2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Ni2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom.
DOI: 10.17188/1717537
title: Materials Data on Cs2TlBiI6 by Materials Project

description: Cs2TlBiI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent TlI6 octahedra, and faces with four equivalent BiI6 octahedra. All Cs–I bond lengths are 4.55 Å. Tl1+ is bonded to six equivalent I1- atoms to form TlI6 octahedra that share corners with six equivalent BiI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–I bond lengths are 3.33 Å. Bi3+ is bonded to six equivalent I1- atoms to form BiI6 octahedra that share corners with six equivalent TlI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–I bond lengths are 3.09 Å. I1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Tl1+, and one Bi3+ atom.
DOI: 10.17188/1717538
title: Materials Data on Sn4TeSe3 by Materials Project

description: (SnSe)2Sn2TeSe crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one Sn2TeSe sheet oriented in the (0, 0, 1) direction and one SnSe sheet oriented in the (0, 0, 1) direction. In the Sn2TeSe sheet, there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to four equivalent Te2- and one Se2- atom to form a mixture of distorted edge and corner-sharing SnTe4Se square pyramids. There are two shorter (2.96 Å) and two longer (3.43 Å) Sn–Te bond lengths. The Sn–Se bond length is 2.79 Å. In the second Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to one Te2- and two equivalent Se2- atoms. The Sn–Te bond length is 2.97 Å. Both Sn–Se bond lengths are 2.82 Å. Te2- is bonded in a 5-coordinate geometry to five Sn2+ atoms. Se2- is bonded in a trigonal non-coplanar geometry to three Sn2+ atoms. In the SnSe sheet, there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are one shorter (2.77 Å) and two longer (2.82 Å) Sn–Se bond lengths. In the second Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are one shorter (2.78 Å) and two longer (2.82 Å) Sn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Sn2+ atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Sn2+ atoms.
DOI: 10.17188/1717540
title: Materials Data on GaN 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: 10.17188/1717541
title: Materials Data on YbDyS3 by Materials Project

description: YbDyS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.85–3.20 Å. Dy3+ is bonded to seven S2- atoms to form a mixture of distorted corner and edge-sharing DyS7 pentagonal bipyramids. There are a spread of Dy–S bond distances ranging from 2.74–2.84 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Yb3+ and two equivalent Dy3+ atoms. In the second S2- site, S2- is bonded to two equivalent Yb3+ and three equivalent Dy3+ atoms to form a mixture of distorted corner and edge-sharing SYb2Dy3 square pyramids. In the third S2- site, S2- is bonded to three equivalent Yb3+ and two equivalent Dy3+ atoms to form distorted SYb3Dy2 square pyramids that share corners with eight equivalent SYb2Dy3 square pyramids and edges with six SYb3Dy2 square pyramids.
DOI: 10.17188/1717543
title: Materials Data on K3TiF6 by Materials Project

description: K3TiF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent TiF6 octahedra. All K–F bond lengths are 3.19 Å. In the second K1+ site, K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent TiF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.51 Å. Ti3+ is bonded to six equivalent F1- atoms to form TiF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–F bond lengths are 1.99 Å. F1- is bonded in a distorted linear geometry to five K1+ and one Ti3+ atom.
DOI: 10.17188/1717544
title: Materials Data on Ti2NbPt by Materials Project

description: Ti2NbPt crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ti2NbPt ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to one Nb and one Pt atom. The Ti–Nb bond length is 2.26 Å. The Ti–Pt bond length is 2.39 Å. Nb is bonded in a linear geometry to two equivalent Ti atoms. Pt is bonded in a linear geometry to two equivalent Ti atoms.
DOI: 10.17188/1717545
title: Materials Data on Cu3WO6 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: 10.17188/1717547
title: Materials Data on Pa2Cr2O5 by Materials Project

description: (Cr)2Pa2O5 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of two chromium molecules and one Pa2O5 sheet oriented in the (0, 0, 1) direction. In the Pa2O5 sheet, Pa3+ is bonded to five O2- atoms to form corner-sharing PaO5 square pyramids. All Pa–O bond lengths are 2.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Pa3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Pa3+ atoms.
DOI: 10.17188/1717548
title: Materials Data on RbPrTiNbO6F by Materials Project

description: RbPrTiNbO6F crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (3.16 Å) and four longer (3.17 Å) Rb–O bond lengths. Pr3+ is bonded to ten O2- and two equivalent F1- atoms to form a mixture of corner and face-sharing PrO10F2 cuboctahedra. There are a spread of Pr–O bond distances ranging from 2.65–2.75 Å. Both Pr–F bond lengths are 2.70 Å. Ti4+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Ti–O bond distances ranging from 1.70–2.28 Å. Both Ti–F bond lengths are 1.99 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.34 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four equivalent Rb1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to four equivalent Rb1+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Pr3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Pr3+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Pr3+ and two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Pr3+, one Ti4+, and one Nb5+ atom. F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Pr3+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1717549
title: Materials Data on CaAl3Ag by Materials Project

description: CaAgAl3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ca is bonded in a distorted body-centered cubic geometry to four equivalent Ag and four equivalent Al atoms. All Ca–Ag bond lengths are 3.21 Å. All Ca–Al bond lengths are 3.19 Å. Ag is bonded in a 9-coordinate geometry to four equivalent Ca and five Al atoms. There are one shorter (2.60 Å) and four longer (2.69 Å) Ag–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ag and two equivalent Al atoms. Both Al–Al bond lengths are 2.69 Å. In the second Al site, Al is bonded in a 1-coordinate geometry to four equivalent Ca, one Ag, and four equivalent Al atoms.
DOI: 10.17188/1717550
title: Materials Data on Li3Ho3(TeO6)2 by Materials Project

description: Li3Ho3(TeO6)2 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Li–O bond lengths are 1.89 Å. Ho3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.36 Å) and four longer (2.47 Å) Ho–O bond lengths. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent LiO4 tetrahedra. All Te–O bond lengths are 1.96 Å. O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Ho3+, and one Te6+ atom.
DOI: 10.17188/1717551
title: Materials Data on Sc4FeSi7 by Materials Project

description: Sc4FeSi7 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Sc+2.50+ sites. In the first Sc+2.50+ site, Sc+2.50+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.77–3.04 Å. In the second Sc+2.50+ site, Sc+2.50+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.75–2.86 Å. In the third Sc+2.50+ site, Sc+2.50+ is bonded in a 6-coordinate geometry to six Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.64–2.79 Å. In the fourth Sc+2.50+ site, Sc+2.50+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.72–2.92 Å. Fe2+ is bonded in a 6-coordinate geometry to six Si+1.71- atoms. There are a spread of Fe–Si bond distances ranging from 2.64–2.74 Å. There are seven inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a distorted q6 geometry to four Sc+2.50+, two equivalent Fe2+, and four equivalent Si+1.71- atoms. All Si–Si bond lengths are 2.65 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to four Sc+2.50+ and four equivalent Si+1.71- atoms. All Si–Si bond lengths are 2.66 Å. In the third Si+1.71- site, Si+1.71- is bonded in a distorted q6 geometry to four Sc+2.50+, two equivalent Fe2+, and four equivalent Si+1.71- atoms. In the fourth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to four Sc+2.50+ and four equivalent Si+1.71- atoms. In the fifth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Sc+2.50+ and two equivalent Si+1.71- atoms. Both Si–Si bond lengths are 2.40 Å. In the sixth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Sc+2.50+ and two equivalent Si+1.71- atoms. In the seventh Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Sc+2.50+ and two equivalent Fe2+ atoms.
DOI: 10.17188/1717552
title: Materials Data on LiMn3OF5 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