cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1696539
title: Materials Data on MgFe4CoO8 by Materials Project

description: MgFe4CoO8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent CoO4 tetrahedra, and edges with six equivalent FeO6 octahedra. There are three shorter (2.07 Å) and three longer (2.11 Å) Mg–O bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There is three shorter (1.94 Å) and one longer (1.99 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent CoO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.09 Å. Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are three shorter (1.99 Å) and one longer (2.02 Å) Co–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMgFe3 trigonal pyramids. In the second O2- site, O2- is bonded to four Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the third O2- site, O2- is bonded to one Mg2+, two equivalent Fe3+, and one Co2+ atom to form distorted OMgFe2Co trigonal pyramids that share corners with eleven OMgFe3 trigonal pyramids and edges with two equivalent OMgFe2Co trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Fe3+ and one Co2+ atom.
DOI: 10.17188/1696541
title: Materials Data on MnFe4 by Materials Project

description: MnFe4 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Mn is bonded in a 8-coordinate geometry to four equivalent Fe atoms. All Mn–Fe bond lengths are 2.44 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 8-coordinate geometry to two equivalent Mn and two equivalent Fe atoms. Both Fe–Fe bond lengths are 2.46 Å. In the second Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. There are four shorter (2.44 Å) and two longer (2.46 Å) Fe–Fe bond lengths.
DOI: 10.17188/1696542
title: Materials Data on SmMn2 by Materials Project

description: SmMn2 is Hexagonal Laves structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to four equivalent Sm and twelve Mn atoms. There are a spread of Sm–Sm bond distances ranging from 3.17–3.29 Å. There are a spread of Sm–Mn bond distances ranging from 3.03–3.18 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to six equivalent Sm and six Mn atoms to form a mixture of face, edge, and corner-sharing MnSm6Mn6 cuboctahedra. All Mn–Mn bond lengths are 2.58 Å. In the second Mn site, Mn is bonded to six equivalent Sm and six Mn atoms to form a mixture of face, edge, and corner-sharing MnSm6Mn6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.64–2.80 Å. In the third Mn site, Mn is bonded to six equivalent Sm and six Mn atoms to form a mixture of face, edge, and corner-sharing MnSm6Mn6 cuboctahedra.
DOI: 10.17188/1696543
title: Materials Data on Pr2NiGe4 by Materials Project

description: Pr2NiGe4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Pr–Ge bond distances ranging from 3.11–3.34 Å. In the second Pr site, Pr is bonded in a 4-coordinate geometry to four equivalent Ni and ten Ge atoms. All Pr–Ni bond lengths are 3.25 Å. There are a spread of Pr–Ge bond distances ranging from 3.11–3.28 Å. Ni is bonded in a 5-coordinate geometry to four equivalent Pr and five Ge atoms. There are three shorter (2.36 Å) and two longer (2.40 Å) Ni–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six Pr, one Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.57 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six Pr and two equivalent Ge atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to four Pr, two equivalent Ni, and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.95 Å. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to four Pr, two equivalent Ni, and four equivalent Ge atoms.
DOI: 10.17188/1696544
title: Materials Data on Ti2SN2 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: 10.17188/1696545
title: Materials Data on MnH10S2(NO2)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: 10.17188/1696546
title: Materials Data on Ca4Tl2CO9 by Materials Project

description: Ca4Tl2CO3O6 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven O2- atoms to form CaO7 pentagonal bipyramids that share corners with four equivalent CaO7 pentagonal bipyramids, edges with four equivalent TlO6 octahedra, and an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.44–2.63 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.57 Å. Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with four equivalent TlO6 octahedra, edges with four equivalent TlO6 octahedra, and edges with four equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of Tl–O bond distances ranging from 2.14–2.45 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+ and one Tl3+ atom to form OCa4Tl square pyramids that share corners with four equivalent OCa4Tl square pyramids, a cornercorner with one OCa4Tl trigonal bipyramid, edges with four equivalent OCa2Tl4 octahedra, and edges with four equivalent OCa4Tl trigonal bipyramids. In the second O2- site, O2- is bonded to four Ca2+ and one Tl3+ atom to form distorted OCa4Tl trigonal bipyramids that share a cornercorner with one OCa4Tl square pyramid, corners with four equivalent OCa4Tl trigonal bipyramids, edges with four equivalent OCa2Tl4 octahedra, and edges with four equivalent OCa4Tl square pyramids. In the third O2- site, O2- is bonded to two Ca2+ and four equivalent Tl3+ atoms to form OCa2Tl4 octahedra that share corners with four equivalent OCa2Tl4 octahedra, edges with four equivalent OCa2Tl4 octahedra, edges with four equivalent OCa4Tl square pyramids, and edges with four equivalent OCa4Tl trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one C4+ atom.
DOI: 10.17188/1696547
title: Materials Data on La3Pt4 by Materials Project

description: La3Pt4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. La+2.67+ is bonded in a 9-coordinate geometry to nine Pt2- atoms. There are a spread of La–Pt bond distances ranging from 2.96–3.44 Å. There are three inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 6-coordinate geometry to six equivalent La+2.67+ atoms. In the second Pt2- site, Pt2- is bonded in a distorted octahedral geometry to six equivalent La+2.67+ atoms. In the third Pt2- site, Pt2- is bonded in a 10-coordinate geometry to seven equivalent La+2.67+ and three equivalent Pt2- atoms. There are one shorter (2.98 Å) and two longer (3.08 Å) Pt–Pt bond lengths.
DOI: 10.17188/1696548
title: Materials Data on Tb3B7W by Materials Project

description: Tb3WB7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 11-coordinate geometry to eleven B+2.14- atoms. There are a spread of Tb–B bond distances ranging from 2.67–2.75 Å. In the second Tb3+ site, Tb3+ is bonded in a 10-coordinate geometry to ten B+2.14- atoms. There are a spread of Tb–B bond distances ranging from 2.66–2.73 Å. W6+ is bonded in a 10-coordinate geometry to ten B+2.14- atoms. There are a spread of W–B bond distances ranging from 2.33–2.39 Å. There are four inequivalent B+2.14- sites. In the first B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to six Tb3+ and three B+2.14- atoms. There is one shorter (1.85 Å) and two longer (1.99 Å) B–B bond length. In the second B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to four Tb3+, two equivalent W6+, and three B+2.14- atoms. There is one shorter (1.91 Å) and one longer (1.96 Å) B–B bond length. In the third B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to four equivalent Tb3+, two equivalent W6+, and three B+2.14- atoms. There is one shorter (1.81 Å) and one longer (1.87 Å) B–B bond length. In the fourth B+2.14- site, B+2.14- is bonded in a 8-coordinate geometry to four equivalent Tb3+, two equivalent W6+, and two equivalent B+2.14- atoms.
DOI: 10.17188/1696549
title: Materials Data on Zr4NbAl3 by Materials Project

description: Zr4NbAl3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Zr sites. In the first Zr site, Zr is bonded in a 8-coordinate geometry to two equivalent Nb and six Al atoms. Both Zr–Nb bond lengths are 3.14 Å. There are a spread of Zr–Al bond distances ranging from 2.88–3.09 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to two equivalent Nb and six Al atoms. There are one shorter (3.54 Å) and one longer (3.57 Å) Zr–Nb bond lengths. There are a spread of Zr–Al bond distances ranging from 2.87–3.13 Å. In the third Zr site, Zr is bonded in a 7-coordinate geometry to three equivalent Nb and six Al atoms. There are one shorter (3.16 Å) and two longer (3.42 Å) Zr–Nb bond lengths. There are a spread of Zr–Al bond distances ranging from 2.83–3.08 Å. In the fourth Zr site, Zr is bonded in a 6-coordinate geometry to two equivalent Zr, two equivalent Nb, and four Al atoms. There are one shorter (2.66 Å) and one longer (2.67 Å) Zr–Zr bond lengths. Both Zr–Nb bond lengths are 3.53 Å. There are two shorter (2.86 Å) and two longer (2.91 Å) Zr–Al bond lengths. Nb is bonded in a 7-coordinate geometry to nine Zr and six Al atoms. There are a spread of Nb–Al bond distances ranging from 2.81–3.14 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to six Zr, two equivalent Nb, and two equivalent Al atoms. There are one shorter (2.64 Å) and one longer (2.69 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to nine Zr and one Nb atom. In the third Al site, Al is bonded in a 10-coordinate geometry to seven Zr and three equivalent Nb atoms.
DOI: 10.17188/1696550
title: Materials Data on RbP15 by Materials Project

description: RbP15 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one RbP15 sheet oriented in the (0, 0, 1) direction. Rb1+ is bonded in a 6-coordinate geometry to six P+0.07- atoms. There are a spread of Rb–P bond distances ranging from 3.59–3.68 Å. There are fifteen inequivalent P+0.07- sites. In the first P+0.07- site, P+0.07- is bonded to one Rb1+ and three P+0.07- atoms to form corner-sharing PRbP3 trigonal pyramids. There are two shorter (2.20 Å) and one longer (2.24 Å) P–P bond lengths. In the second P+0.07- site, P+0.07- is bonded in a 3-coordinate geometry to three P+0.07- atoms. There are two shorter (2.20 Å) and one longer (2.25 Å) P–P bond lengths. In the third P+0.07- site, P+0.07- is bonded in a distorted trigonal non-coplanar geometry to three P+0.07- atoms. The P–P bond length is 2.32 Å. In the fourth P+0.07- site, P+0.07- is bonded in a trigonal non-coplanar geometry to three P+0.07- atoms. Both P–P bond lengths are 2.21 Å. In the fifth P+0.07- site, P+0.07- is bonded in a trigonal non-coplanar geometry to three P+0.07- atoms. There are one shorter (2.23 Å) and one longer (2.26 Å) P–P bond lengths. In the sixth P+0.07- site, P+0.07- is bonded in a trigonal non-coplanar geometry to three P+0.07- atoms. There are one shorter (2.20 Å) and one longer (2.23 Å) P–P bond lengths. In the seventh P+0.07- site, P+0.07- is bonded to one Rb1+ and three P+0.07- atoms to form distorted corner-sharing PRbP3 tetrahedra. There are one shorter (2.23 Å) and one longer (2.32 Å) P–P bond lengths. In the eighth P+0.07- site, P+0.07- is bonded in a trigonal non-coplanar geometry to three P+0.07- atoms. There are a spread of P–P bond distances ranging from 2.20–2.26 Å. In the ninth P+0.07- site, P+0.07- is bonded in a trigonal non-coplanar geometry to three P+0.07- atoms. The P–P bond length is 2.23 Å. In the tenth P+0.07- site, P+0.07- is bonded in a trigonal non-coplanar geometry to three P+0.07- atoms. The P–P bond length is 2.16 Å. In the eleventh P+0.07- site, P+0.07- is bonded to one Rb1+ and three P+0.07- atoms to form distorted corner-sharing PRbP3 tetrahedra. In the twelfth P+0.07- site, P+0.07- is bonded in a trigonal non-coplanar geometry to three P+0.07- atoms. In the thirteenth P+0.07- site, P+0.07- is bonded in a trigonal non-coplanar geometry to three P+0.07- atoms. The P–P bond length is 2.24 Å. In the fourteenth P+0.07- site, P+0.07- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Rb1+ and two P+0.07- atoms. The P–P bond length is 2.15 Å. In the fifteenth P+0.07- site, P+0.07- is bonded to one Rb1+ and three P+0.07- atoms to form corner-sharing PRbP3 trigonal pyramids.
DOI: 10.17188/1696551
title: Materials Data on Li(ErSe2)3 by Materials Project

description: ErLi(ErSe2)2(Se)2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two erbium molecules; four selenium molecules; and one Li(ErSe2)2 sheet oriented in the (0, 0, 1) direction. In the Li(ErSe2)2 sheet, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Se+1.67- atoms. All Li–Se bond lengths are 2.60 Å. Er3+ is bonded in a linear geometry to two equivalent Se+1.67- atoms. Both Er–Se bond lengths are 2.64 Å. Se+1.67- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Er3+ atom.
DOI: 10.17188/1696552
title: Materials Data on Pt(C4N3)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: 10.17188/1696553
title: Materials Data on Ba3Tm by Materials Project

description: Ba3Tm is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to eight Ba and four equivalent Tm atoms to form BaBa8Tm4 cuboctahedra that share corners with twelve equivalent BaBa8Tm4 cuboctahedra, edges with eight equivalent TmBa12 cuboctahedra, edges with sixteen BaBa8Tm4 cuboctahedra, faces with four equivalent TmBa12 cuboctahedra, and faces with fourteen BaBa8Tm4 cuboctahedra. There are four shorter (4.13 Å) and four longer (4.19 Å) Ba–Ba bond lengths. All Ba–Tm bond lengths are 4.19 Å. In the second Ba site, Ba is bonded to eight equivalent Ba and four equivalent Tm atoms to form distorted BaBa8Tm4 cuboctahedra that share corners with four equivalent BaBa8Tm4 cuboctahedra, corners with eight equivalent TmBa12 cuboctahedra, edges with twenty-four BaBa8Tm4 cuboctahedra, faces with six equivalent TmBa12 cuboctahedra, and faces with twelve BaBa8Tm4 cuboctahedra. All Ba–Tm bond lengths are 4.13 Å. Tm is bonded to twelve Ba atoms to form TmBa12 cuboctahedra that share corners with four equivalent TmBa12 cuboctahedra, corners with eight equivalent BaBa8Tm4 cuboctahedra, edges with eight equivalent TmBa12 cuboctahedra, edges with sixteen equivalent BaBa8Tm4 cuboctahedra, faces with four equivalent TmBa12 cuboctahedra, and faces with fourteen BaBa8Tm4 cuboctahedra.
DOI: 10.17188/1696554
title: Materials Data on CuMoO4 by Materials Project

description: CuMoO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.26 Å. In the second Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.20 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.68 Å. In the second Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.27 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu2+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu2+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Mo6+ and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Mo6+ and two Cu2+ atoms.
DOI: 10.17188/1696555
title: Materials Data on Dy3TaO7 by Materials Project

description: Dy3TaO7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with two TaO6 octahedra, a cornercorner with one DyO7 pentagonal bipyramid, an edgeedge with one TaO6 octahedra, and edges with four DyO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of Dy–O bond distances ranging from 2.31–2.45 Å. In the second Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.23–2.85 Å. In the third Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with two TaO6 octahedra, a cornercorner with one DyO7 pentagonal bipyramid, edges with two TaO6 octahedra, and edges with four DyO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Dy–O bond distances ranging from 2.20–2.43 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four DyO7 pentagonal bipyramids, and edges with four DyO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ta–O bond distances ranging from 1.99–2.01 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four DyO7 pentagonal bipyramids, and edges with two equivalent DyO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ta–O bond distances ranging from 1.98–2.05 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of corner and edge-sharing ODy4 tetrahedra. In the seventh O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of corner and edge-sharing ODy4 tetrahedra.
DOI: 10.17188/1696556
title: Materials Data on Co3(W5C2)2 by Materials Project

description: Co3(W5C2)2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent W sites. In the first W site, W is bonded in a 2-coordinate geometry to two equivalent W and two equivalent Co atoms. Both W–W bond lengths are 2.59 Å. Both W–Co bond lengths are 2.60 Å. In the second W site, W is bonded in a distorted bent 150 degrees geometry to one W and two equivalent C atoms. The W–W bond length is 2.95 Å. Both W–C bond lengths are 2.12 Å. In the third W site, W is bonded to twelve W atoms to form WW12 cuboctahedra that share edges with six equivalent CCo2W4 octahedra and faces with two equivalent WW12 cuboctahedra. Co is bonded in a 3-coordinate geometry to two equivalent W and three C atoms. There is one shorter (1.86 Å) and two longer (2.07 Å) Co–C bond length. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three equivalent Co atoms. In the second C site, C is bonded to four equivalent W and two equivalent Co atoms to form CCo2W4 octahedra that share corners with six equivalent CCo2W4 octahedra and edges with two equivalent WW12 cuboctahedra. The corner-sharing octahedra tilt angles range from 24–41°.
DOI: 10.17188/1696557
title: Materials Data on LiNi3O3F 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