cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1666653
title: Materials Data on TiAl2O5 by Materials Project

description: Al2TiO5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two AlO6 octahedra, and edges with six AlO6 octahedra. The corner-sharing octahedra tilt angles range from 32–62°. There are a spread of Ti–O bond distances ranging from 1.84–2.17 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form distorted AlO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with three AlO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with three equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 26–62°. There are a spread of Al–O bond distances ranging from 1.84–2.19 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form distorted AlO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with three AlO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with three equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 26–37°. There are a spread of Al–O bond distances ranging from 1.84–2.08 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+ and two Al3+ atoms. In the third O2- site, O2- is bonded to one Ti4+ and three Al3+ atoms to form distorted OTiAl3 tetrahedra that share corners with two equivalent OTiAl3 tetrahedra, corners with two OTi2Al2 trigonal pyramids, and edges with four OTi2Al2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two equivalent Ti4+ and two Al3+ atoms to form distorted OTi2Al2 trigonal pyramids that share a cornercorner with one OTiAl3 tetrahedra, corners with three OTi2Al2 trigonal pyramids, edges with two equivalent OTiAl3 tetrahedra, and edges with two equivalent OTiAl3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Ti4+ and three Al3+ atoms to form distorted OTiAl3 trigonal pyramids that share a cornercorner with one OTiAl3 tetrahedra, corners with three OTi2Al2 trigonal pyramids, edges with two equivalent OTiAl3 tetrahedra, and edges with two equivalent OTi2Al2 trigonal pyramids.
DOI: 10.17188/1666654
title: Materials Data on YPS by Materials Project

description: YPS crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (3.11 Å) and two longer (3.12 Å) Y–P bond lengths. There are a spread of Y–S bond distances ranging from 2.77–2.91 Å. In the second Y3+ site, Y3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (2.91 Å) and two longer (3.10 Å) Y–P bond lengths. There are a spread of Y–S bond distances ranging from 2.76–2.85 Å. P1- is bonded in a distorted hexagonal planar geometry to four Y3+ and two equivalent P1- atoms. There are one shorter (2.24 Å) and one longer (2.28 Å) P–P bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Y3+ atoms. In the second S2- site, S2- is bonded to five Y3+ atoms to form a mixture of distorted corner and edge-sharing SY5 trigonal bipyramids.
DOI: 10.17188/1666656
title: Materials Data on Ca3Mn2(Si2O7)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: 10.17188/1666657
title: Materials Data on CaLaGa2 by Materials Project

description: CaLaGa2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two CaLaGa2 ribbons oriented in the (0, 0, 1) direction. Ca is bonded in a linear geometry to two equivalent Ga atoms. Both Ca–Ga bond lengths are 3.05 Å. La is bonded in a linear geometry to two equivalent Ga atoms. Both La–Ga bond lengths are 2.86 Å. Ga is bonded in a linear geometry to one Ca and one La atom.
DOI: 10.17188/1666661
title: Materials Data on Nd2MnSb2O by Materials Project

description: Nd2MnSb2O crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Nd2MnSb2O ribbon oriented in the (0, 0, 1) direction. Nd3+ is bonded in a distorted single-bond geometry to one Sb3- and one O2- atom. The Nd–Sb bond length is 3.35 Å. The Nd–O bond length is 2.10 Å. Mn2+ is bonded in a linear geometry to two equivalent Sb3- atoms. Both Mn–Sb bond lengths are 2.71 Å. Sb3- is bonded in a linear geometry to one Nd3+ and one Mn2+ atom. O2- is bonded in a linear geometry to two equivalent Nd3+ atoms.
DOI: 10.17188/1666662
title: Materials Data on Ti2H11(N2F3)4 by Materials Project

description: Ti2N5H4F12(NH2)2NH3 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of four ammonia molecules; two ammonia molecules; and one Ti2N5H4F12 sheet oriented in the (0, 0, 1) direction. In the Ti2N5H4F12 sheet, there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a distorted octahedral geometry to six F1- atoms. There are a spread of Ti–F bond distances ranging from 1.79–2.31 Å. In the second Ti4+ site, Ti4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ti–F bond distances ranging from 1.85–1.93 Å. There are five inequivalent N+0.88- sites. In the first N+0.88- site, N+0.88- is bonded in a 1-coordinate geometry to one N+0.88- atom. The N–N bond length is 1.11 Å. In the second N+0.88- site, N+0.88- is bonded in a 1-coordinate geometry to one N+0.88- and four F1- atoms. There are a spread of N–F bond distances ranging from 2.89–3.14 Å. In the third N+0.88- site, N+0.88- is bonded in a distorted single-bond geometry to one N+0.88- atom. The N–N bond length is 1.11 Å. In the fourth N+0.88- site, N+0.88- is bonded in a 2-coordinate geometry to one N+0.88- and one H1+ atom. The N–H bond length is 1.67 Å. In the fifth N+0.88- site, N+0.88- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are a spread of N–H bond distances ranging from 1.04–1.07 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one N+0.88- and one F1- atom. The H–F bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one N+0.88- and one F1- atom. The H–F bond length is 1.59 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.88- and one F1- atom. The H–F bond length is 1.62 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.88- atom. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ti4+ and one N+0.88- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Ti4+, one N+0.88-, and one H1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Ti4+, one N+0.88-, and one H1+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one H1+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Ti4+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to one Ti4+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Ti4+ and one N+0.88- atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom.
DOI: 10.17188/1666664
title: Materials Data on CuSiTc2 by Materials Project

description: Tc2CuSi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Tc2CuSi ribbons oriented in the (1, 0, 0) direction. Tc3- is bonded in a linear geometry to one Cu2+ and one Si4+ atom. The Tc–Cu bond length is 2.48 Å. The Tc–Si bond length is 2.28 Å. Cu2+ is bonded in a linear geometry to two equivalent Tc3- atoms. Si4+ is bonded in a linear geometry to two equivalent Tc3- atoms.
DOI: 10.17188/1666665
title: Materials Data on Zn4GeN4 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: 10.17188/1666666
title: Materials Data on CaSmIn2 by Materials Project

description: CaSmIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Ca–In bond lengths are 3.42 Å. Sm is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Sm–In bond lengths are 3.42 Å. In is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Sm atoms.
DOI: 10.17188/1666667
title: Materials Data on Sr(InHg)2 by Materials Project

description: Sr(HgIn)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to eight equivalent Hg atoms. All Sr–Hg bond lengths are 3.57 Å. Hg is bonded in a 9-coordinate geometry to four equivalent Sr, one Hg, and four equivalent In atoms. The Hg–Hg bond length is 2.85 Å. All Hg–In bond lengths are 3.00 Å. In is bonded to four equivalent Hg atoms to form a mixture of distorted edge and corner-sharing InHg4 tetrahedra.
DOI: 10.17188/1666669
title: Materials Data on TaTiAl6 by Materials Project

description: TiTaAl6 is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share corners with four equivalent TiAl12 cuboctahedra, corners with eight equivalent AlTa4Al8 cuboctahedra, edges with eight equivalent TaAl12 cuboctahedra, edges with sixteen equivalent AlTa2Ti2Al8 cuboctahedra, faces with four equivalent TiAl12 cuboctahedra, and faces with fourteen AlTa4Al8 cuboctahedra. There are four shorter (2.72 Å) and eight longer (2.89 Å) Ti–Al bond lengths. Ta is bonded to twelve Al atoms to form TaAl12 cuboctahedra that share corners with four equivalent TaAl12 cuboctahedra, corners with eight equivalent AlTi4Al8 cuboctahedra, edges with eight equivalent TiAl12 cuboctahedra, edges with sixteen equivalent AlTa2Ti2Al8 cuboctahedra, faces with four equivalent TaAl12 cuboctahedra, and faces with fourteen AlTa4Al8 cuboctahedra. There are four shorter (2.72 Å) and eight longer (2.90 Å) Ta–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Ta and eight equivalent Al atoms to form distorted AlTa4Al8 cuboctahedra that share corners with four equivalent AlTa4Al8 cuboctahedra, corners with eight equivalent TiAl12 cuboctahedra, edges with twenty-four AlTi4Al8 cuboctahedra, faces with two equivalent TiAl12 cuboctahedra, faces with four equivalent TaAl12 cuboctahedra, and faces with twelve AlTa4Al8 cuboctahedra. All Al–Al bond lengths are 2.90 Å. In the second Al site, Al is bonded to four equivalent Ti and eight equivalent Al atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent AlTi4Al8 cuboctahedra, corners with eight equivalent TaAl12 cuboctahedra, edges with twenty-four AlTa4Al8 cuboctahedra, faces with two equivalent TaAl12 cuboctahedra, faces with four equivalent TiAl12 cuboctahedra, and faces with twelve AlTi4Al8 cuboctahedra. All Al–Al bond lengths are 2.89 Å. In the third Al site, Al is bonded to two equivalent Ti, two equivalent Ta, and eight Al atoms to form AlTa2Ti2Al8 cuboctahedra that share corners with twelve equivalent AlTa2Ti2Al8 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with four equivalent TaAl12 cuboctahedra, edges with sixteen AlTa4Al8 cuboctahedra, faces with two equivalent TiAl12 cuboctahedra, faces with two equivalent TaAl12 cuboctahedra, and faces with fourteen AlTa4Al8 cuboctahedra. All Al–Al bond lengths are 2.72 Å.
DOI: 10.17188/1666670
title: Materials Data on Be3Si3(WO6)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: 10.17188/1666671
title: Materials Data on V(NiN)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: 10.17188/1666672
title: Materials Data on Tl2V3O8 by Materials Project

description: V3Tl2O8 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. there are two inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.67–1.84 Å. In the second V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.64 Å) and four longer (2.00 Å) V–O bond length. Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.87–3.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent V+4.67+ and two equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.67+ and three equivalent Tl1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.67+ and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ atom.
DOI: 10.17188/1666674
title: Materials Data on CO by Materials Project

description: CO is alpha carbon monoxide-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four formaldehyde molecules. C2+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.14 Å. O2- is bonded in a single-bond geometry to one C2+ atom.
DOI: 10.17188/1666675
title: Materials Data on Li8VO6 by Materials Project

description: Li8VO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent LiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one VO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–61°. There are a spread of Li–O bond distances ranging from 1.90–2.05 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent LiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one VO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–63°. There are a spread of Li–O bond distances ranging from 1.90–2.09 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent LiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one VO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–61°. There are a spread of Li–O bond distances ranging from 1.91–2.06 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent LiO6 octahedra, edges with three equivalent VO6 octahedra, and edges with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.11–2.38 Å. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with six equivalent LiO6 octahedra, and edges with six LiO4 tetrahedra. There are two shorter (1.95 Å) and four longer (2.05 Å) V–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one V4+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one V4+ atom. In the third O2- site, O2- is bonded to six Li1+ and one V4+ atom to form a mixture of distorted corner and edge-sharing OLi6V pentagonal bipyramids.
DOI: 10.17188/1666676
title: Materials Data on ErHSe by Materials Project

description: ErHSe crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Er3+ is bonded in a distorted trigonal planar geometry to three equivalent H1- and six equivalent Se2- atoms. All Er–H bond lengths are 2.20 Å. All Er–Se bond lengths are 2.93 Å. H1- is bonded in a trigonal planar geometry to three equivalent Er3+ atoms. Se2- is bonded to six equivalent Er3+ atoms to form a mixture of distorted edge, corner, and face-sharing SeEr6 pentagonal pyramids.
DOI: 10.17188/1666678
title: Materials Data on LaBPt4 by Materials Project

description: LaPt4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a hexagonal planar geometry to six equivalent Pt atoms. All La–Pt bond lengths are 3.20 Å. In the second La3+ site, La3+ is bonded in a 12-coordinate geometry to twelve equivalent Pt and six equivalent B3- atoms. All La–Pt bond lengths are 3.17 Å. All La–B bond lengths are 3.20 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 12-coordinate geometry to three equivalent La3+ and nine Pt atoms. There are six shorter (2.83 Å) and three longer (3.20 Å) Pt–Pt bond lengths. In the second Pt site, Pt is bonded in a distorted L-shaped geometry to two equivalent La3+, two equivalent Pt, and two equivalent B3- atoms. Both Pt–B bond lengths are 2.22 Å. B3- is bonded in a 6-coordinate geometry to three equivalent La3+ and six equivalent Pt atoms.
DOI: 10.17188/1666679
title: Materials Data on VZn(GeO3)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: 10.17188/1666680
title: Materials Data on TlHgO3 by Materials Project

description: HgTlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one mercury molecule and one TlO3 framework. In the TlO3 framework, Tl is bonded to six equivalent O atoms to form corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–O bond lengths are 2.13 Å. O is bonded in a linear geometry to two equivalent Tl atoms.
DOI: 10.17188/1666682
title: Materials Data on YEr(SnPd2)2 by Materials Project

description: ErY(Pd2Sn)2 is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight Pd and six equivalent Sn atoms. There are two shorter (2.92 Å) and six longer (2.94 Å) Er–Pd bond lengths. All Er–Sn bond lengths are 3.39 Å. Y is bonded in a body-centered cubic geometry to eight Pd and six equivalent Sn atoms. There are two shorter (2.94 Å) and six longer (2.95 Å) Y–Pd bond lengths. All Y–Sn bond lengths are 3.39 Å. There are six inequivalent Pd sites. In the first Pd site, Pd is bonded in a body-centered cubic geometry to three equivalent Er, one Y, and four equivalent Sn atoms. There are one shorter (2.92 Å) and three longer (2.95 Å) Pd–Sn bond lengths. In the second Pd site, Pd is bonded in a body-centered cubic geometry to one Er, three equivalent Y, and four equivalent Sn atoms. All Pd–Sn bond lengths are 2.94 Å. In the third Pd site, Pd is bonded in a body-centered cubic geometry to one Er, three equivalent Y, and four equivalent Sn atoms. All Pd–Sn bond lengths are 2.94 Å. In the fourth Pd site, Pd is bonded in a body-centered cubic geometry to three equivalent Er, one Y, and four equivalent Sn atoms. There are one shorter (2.92 Å) and three longer (2.95 Å) Pd–Sn bond lengths. In the fifth Pd site, Pd is bonded in a body-centered cubic geometry to three equivalent Er, one Y, and four equivalent Sn atoms. All Pd–Er bond lengths are 2.94 Å. The Pd–Y bond length is 2.94 Å. There are one shorter (2.92 Å) and three longer (2.95 Å) Pd–Sn bond lengths. In the sixth Pd site, Pd is bonded in a body-centered cubic geometry to one Er, three equivalent Y, and four equivalent Sn atoms. The Pd–Er bond length is 2.92 Å. All Pd–Y bond lengths are 2.95 Å. All Pd–Sn bond lengths are 2.94 Å. Sn is bonded in a distorted body-centered cubic geometry to three equivalent Er, three equivalent Y, and eight Pd atoms.
DOI: 10.17188/1666683
title: Materials Data on Mn3SiW2 by Materials Project

description: W2Mn3Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. W is bonded in a 12-coordinate geometry to nine equivalent Mn and three equivalent Si atoms. There are three shorter (2.77 Å) and six longer (2.79 Å) W–Mn bond lengths. All W–Si bond lengths are 2.80 Å. Mn is bonded to six equivalent W, four equivalent Mn, and two equivalent Si atoms to form distorted MnMn4Si2W6 cuboctahedra that share corners with four equivalent SiMn6W6 cuboctahedra, corners with fourteen equivalent MnMn4Si2W6 cuboctahedra, edges with six equivalent MnMn4Si2W6 cuboctahedra, faces with six equivalent SiMn6W6 cuboctahedra, and faces with twelve equivalent MnMn4Si2W6 cuboctahedra. There are two shorter (2.32 Å) and two longer (2.46 Å) Mn–Mn bond lengths. Both Mn–Si bond lengths are 2.40 Å. Si is bonded to six equivalent W and six equivalent Mn atoms to form SiMn6W6 cuboctahedra that share corners with twelve equivalent MnMn4Si2W6 cuboctahedra, edges with six equivalent SiMn6W6 cuboctahedra, faces with two equivalent SiMn6W6 cuboctahedra, and faces with eighteen equivalent MnMn4Si2W6 cuboctahedra.
DOI: 10.17188/1666684
title: Materials Data on Li2CrCoO4 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