cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1688255
title: Materials Data on Mn3(AgO2)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: 10.17188/1688256
title: Materials Data on Ac3Zr by Materials Project

description: Ac3Zr is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ac is bonded to eight equivalent Ac and four equivalent Zr atoms to form AcAc8Zr4 cuboctahedra that share corners with twelve equivalent AcAc8Zr4 cuboctahedra, edges with eight equivalent ZrAc12 cuboctahedra, edges with sixteen equivalent AcAc8Zr4 cuboctahedra, faces with four equivalent ZrAc12 cuboctahedra, and faces with fourteen equivalent AcAc8Zr4 cuboctahedra. All Ac–Ac bond lengths are 3.76 Å. All Ac–Zr bond lengths are 3.76 Å. Zr is bonded to twelve equivalent Ac atoms to form ZrAc12 cuboctahedra that share corners with twelve equivalent ZrAc12 cuboctahedra, edges with twenty-four equivalent AcAc8Zr4 cuboctahedra, faces with six equivalent ZrAc12 cuboctahedra, and faces with twelve equivalent AcAc8Zr4 cuboctahedra.
DOI: 10.17188/1688257
title: Materials Data on KH6F12 by Materials Project

description: KH4F10(HF)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight hydrofluoric acid molecules and four KH4F10 clusters. In each KH4F10 cluster, K is bonded in a distorted square co-planar geometry to eight F atoms. There are a spread of K–F bond distances ranging from 2.57–3.23 Å. There are two inequivalent H sites. In the first H site, H is bonded in a linear geometry to two F atoms. There is one shorter (1.11 Å) and one longer (1.18 Å) H–F bond length. In the second H site, H is bonded in a single-bond geometry to one F atom. The H–F bond length is 0.94 Å. There are five inequivalent F sites. In the first F site, F is bonded in a distorted bent 120 degrees geometry to one K and one H atom. In the second F site, F is bonded in a distorted single-bond geometry to one K and one F atom. The F–F bond length is 1.43 Å. In the third F site, F is bonded in an L-shaped geometry to one K and one F atom. In the fourth F site, F is bonded in a single-bond geometry to one H atom. In the fifth F site, F is bonded in a distorted bent 150 degrees geometry to one K and one H atom.
DOI: 10.17188/1688258
title: Materials Data on Ba3Sr9Al4(O4F)4 by Materials Project

description: Ba3Sr9Al4(O4F)4 crystallizes in the tetragonal P422 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to eight equivalent O2- and two equivalent F1- atoms. All Ba–O bond lengths are 2.94 Å. Both Ba–F bond lengths are 2.83 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to eight equivalent O2- and two equivalent F1- atoms. All Ba–O bond lengths are 2.95 Å. Both Ba–F bond lengths are 2.82 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eight equivalent O2- and two equivalent F1- atoms. All Ba–O bond lengths are 2.94 Å. Both Ba–F bond lengths are 2.86 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.74 Å. There are one shorter (2.58 Å) and one longer (2.59 Å) Sr–F bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to eight equivalent O2- and two equivalent F1- atoms. All Sr–O bond lengths are 2.91 Å. Both Sr–F bond lengths are 2.79 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Al–O bond lengths are 1.79 Å. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Al–O bond lengths are 1.79 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, four Sr2+, and one Al3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, three equivalent Sr2+, and one Al3+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two Ba2+ and four equivalent Sr2+ atoms to form corner-sharing FBa2Sr4 octahedra. The corner-sharing octahedra tilt angles range from 0–36°. In the second F1- site, F1- is bonded to one Ba2+ and five Sr2+ atoms to form corner-sharing FBaSr5 octahedra. The corner-sharing octahedra tilt angles range from 0–36°.
DOI: 10.17188/1688259
title: Materials Data on Mg2MnNi3S8 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: 10.17188/1688260
title: Materials Data on Sn3Se by Materials Project

description: Sn3Se is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sn is bonded to eight equivalent Sn and four equivalent Se atoms to form distorted SnSn8Se4 cuboctahedra that share corners with twelve equivalent SnSn8Se4 cuboctahedra, edges with eight equivalent SeSn12 cuboctahedra, edges with sixteen equivalent SnSn8Se4 cuboctahedra, faces with four equivalent SeSn12 cuboctahedra, and faces with fourteen equivalent SnSn8Se4 cuboctahedra. All Sn–Sn bond lengths are 3.35 Å. All Sn–Se bond lengths are 3.35 Å. Se is bonded to twelve equivalent Sn atoms to form distorted SeSn12 cuboctahedra that share corners with twelve equivalent SeSn12 cuboctahedra, edges with twenty-four equivalent SnSn8Se4 cuboctahedra, faces with six equivalent SeSn12 cuboctahedra, and faces with twelve equivalent SnSn8Se4 cuboctahedra.
DOI: 10.17188/1688261
title: Materials Data on Li4Mn3Cu3(TeO8)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: 10.17188/1688262
title: Materials Data on Ge(SbTe2)2 by Materials Project

description: Ge(SbTe2)2 is MAX Phase-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Ge(SbTe2)2 sheets oriented in the (0, 0, 1) direction. Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with three equivalent SbTe6 octahedra, edges with three equivalent SbTe6 octahedra, and edges with six equivalent GeTe6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are three shorter (2.86 Å) and three longer (3.32 Å) Ge–Te bond lengths. There are two inequivalent Sb2+ sites. In the first Sb2+ site, Sb2+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing SbTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (3.02 Å) and three longer (3.21 Å) Sb–Te bond lengths. In the second Sb2+ site, Sb2+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent GeTe6 octahedra, corners with three equivalent SbTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with nine SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are three shorter (3.03 Å) and three longer (3.16 Å) Sb–Te bond lengths. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Ge4+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Sb2+ atoms. In the third Te2- site, Te2- is bonded to six Sb2+ atoms to form TeSb6 octahedra that share corners with three equivalent TeGe3Sb3 octahedra and edges with nine TeSb6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the fourth Te2- site, Te2- is bonded to three equivalent Ge4+ and three equivalent Sb2+ atoms to form a mixture of edge and corner-sharing TeGe3Sb3 octahedra. The corner-sharing octahedral tilt angles are 3°.
DOI: 10.17188/1688263
title: Materials Data on BaSi3Pd by Materials Project

description: BaPdSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ba2+ is bonded to twelve Si+1.33- atoms to form a mixture of edge, corner, and face-sharing BaSi12 cuboctahedra. There are a spread of Ba–Si bond distances ranging from 3.33–3.44 Å. Pd2+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are four shorter (2.48 Å) and one longer (2.67 Å) Pd–Si bond lengths. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Pd2+, and four equivalent Si+1.33- atoms. All Si–Si bond lengths are 2.62 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 2-coordinate geometry to four equivalent Ba2+, two equivalent Pd2+, and two equivalent Si+1.33- atoms.
DOI: 10.17188/1688264
title: Materials Data on Zr2GaCo3 by Materials Project

description: Zr2Co3Ga crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, nine equivalent Co, and three equivalent Ga atoms. There are one shorter (2.94 Å) and three longer (3.09 Å) Zr–Zr bond lengths. There are three shorter (2.81 Å) and six longer (2.94 Å) Zr–Co bond lengths. All Zr–Ga bond lengths are 2.98 Å. Co is bonded to six equivalent Zr, four equivalent Co, and two equivalent Ga atoms to form distorted CoZr6Ga2Co4 cuboctahedra that share corners with four equivalent GaZr6Co6 cuboctahedra, corners with fourteen equivalent CoZr6Ga2Co4 cuboctahedra, edges with six equivalent CoZr6Ga2Co4 cuboctahedra, faces with six equivalent GaZr6Co6 cuboctahedra, and faces with twelve equivalent CoZr6Ga2Co4 cuboctahedra. There are two shorter (2.47 Å) and two longer (2.63 Å) Co–Co bond lengths. Both Co–Ga bond lengths are 2.47 Å. Ga is bonded to six equivalent Zr and six equivalent Co atoms to form GaZr6Co6 cuboctahedra that share corners with twelve equivalent CoZr6Ga2Co4 cuboctahedra, edges with six equivalent GaZr6Co6 cuboctahedra, faces with two equivalent GaZr6Co6 cuboctahedra, and faces with eighteen equivalent CoZr6Ga2Co4 cuboctahedra.
DOI: 10.17188/1688266
title: Materials Data on Li2B by Materials Project

description: Li2B crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li is bonded in a 11-coordinate geometry to five equivalent Li and six equivalent B atoms. There are two shorter (2.05 Å) and three longer (2.23 Å) Li–Li bond lengths. There are three shorter (2.45 Å) and three longer (2.46 Å) Li–B bond lengths. B is bonded in a 12-coordinate geometry to twelve equivalent Li and two equivalent B atoms. Both B–B bond lengths are 2.05 Å.
DOI: 10.17188/1688267
title: Materials Data on BaLaMg6 by Materials Project

description: BaMg6La crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ba is bonded to twelve Mg atoms to form distorted BaMg12 cuboctahedra that share corners with six equivalent BaMg12 cuboctahedra, faces with two equivalent BaMg12 cuboctahedra, and faces with six equivalent LaMg12 cuboctahedra. There are a spread of Ba–Mg bond distances ranging from 3.51–3.73 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Ba, six Mg, and two equivalent La atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.47 Å. There are one shorter (3.49 Å) and one longer (3.59 Å) Mg–La bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Ba, six Mg, and two equivalent La atoms. There are two shorter (3.23 Å) and two longer (3.25 Å) Mg–Mg bond lengths. Both Mg–La bond lengths are 3.72 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Ba, seven Mg, and two equivalent La atoms. There are a spread of Mg–Mg bond distances ranging from 3.35–3.55 Å. There are one shorter (3.45 Å) and one longer (3.46 Å) Mg–La bond lengths. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Ba, eight Mg, and two equivalent La atoms. There are one shorter (3.42 Å) and one longer (3.44 Å) Mg–La bond lengths. La is bonded to twelve Mg atoms to form distorted LaMg12 cuboctahedra that share corners with six equivalent LaMg12 cuboctahedra, faces with two equivalent LaMg12 cuboctahedra, and faces with six equivalent BaMg12 cuboctahedra.
DOI: 10.17188/1688268
title: Materials Data on WO2F 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: 10.17188/1688269
title: Materials Data on Li2Si2NiO6 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: 10.17188/1688270
title: Materials Data on MgSi by Materials Project

description: MgSi is Magnesium tetraboride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.08 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.03 Å. In the third Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.05 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.46 Å) and one longer (2.48 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.38 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.46 Å.
DOI: 10.17188/1688271
title: Materials Data on Na3Fe2Mo5O16 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: 10.17188/1688272
title: Materials Data on Ca2TlHg by Materials Project

description: Ca2HgTl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ca2HgTl ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to one Hg and one Tl atom. The Ca–Hg bond length is 3.28 Å. The Ca–Tl bond length is 3.04 Å. Hg is bonded in a linear geometry to two equivalent Ca atoms. Tl is bonded in a linear geometry to two equivalent Ca atoms.
DOI: 10.17188/1688273
title: Materials Data on YIn by Materials Project

description: YIn is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Y is bonded in a distorted body-centered cubic geometry to eight equivalent In atoms. All Y–In bond lengths are 3.29 Å. In is bonded in a body-centered cubic geometry to eight equivalent Y atoms.
DOI: 10.17188/1688274
title: Materials Data on Mg4FeO5 by Materials Project

description: Mg4FeO5 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MgO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with nine MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.10–2.17 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five MgO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.11–2.15 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are two shorter (2.14 Å) and four longer (2.21 Å) Fe–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Fe2+ atom to form a mixture of edge and corner-sharing OMg5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the third O2- site, O2- is bonded to four Mg2+ and two equivalent Fe2+ atoms to form a mixture of edge and corner-sharing OMg4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1688275
title: Materials Data on MgZr by Materials Project

description: ZrMg is Copper-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and six equivalent Zr atoms to form MgMg6Zr6 cuboctahedra that share corners with twelve MgMg6Zr6 cuboctahedra, edges with twelve MgMg6Zr6 cuboctahedra, edges with twelve equivalent ZrMg6Zr6 cuboctahedra, faces with six equivalent MgMg6Zr6 cuboctahedra, and faces with twelve equivalent ZrMg6Zr6 cuboctahedra. All Mg–Mg bond lengths are 3.07 Å. All Mg–Zr bond lengths are 3.28 Å. In the second Mg site, Mg is bonded to six equivalent Mg and six Zr atoms to form MgMg6Zr6 cuboctahedra that share corners with five equivalent ZrMg6Zr10 cuboctahedra, corners with twelve MgMg6Zr6 cuboctahedra, edges with ten ZrMg6Zr6 cuboctahedra, edges with twelve MgMg6Zr6 cuboctahedra, faces with six equivalent MgMg6Zr6 cuboctahedra, and faces with fifteen ZrMg6Zr6 cuboctahedra. All Mg–Mg bond lengths are 3.07 Å. All Mg–Zr bond lengths are 3.28 Å. In the third Mg site, Mg is bonded to six equivalent Mg and six Zr atoms to form MgMg6Zr6 cuboctahedra that share corners with five equivalent ZrMg6Zr10 cuboctahedra, corners with twelve MgMg6Zr6 cuboctahedra, edges with ten ZrMg6Zr6 cuboctahedra, edges with twelve MgMg6Zr6 cuboctahedra, faces with six equivalent MgMg6Zr6 cuboctahedra, and faces with fifteen ZrMg6Zr6 cuboctahedra. All Mg–Mg bond lengths are 3.07 Å. All Mg–Zr bond lengths are 3.28 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to six Mg and six equivalent Zr atoms to form ZrMg6Zr6 cuboctahedra that share corners with twelve ZrMg6Zr6 cuboctahedra, edges with twelve MgMg6Zr6 cuboctahedra, edges with twelve ZrMg6Zr6 cuboctahedra, faces with six equivalent ZrMg6Zr6 cuboctahedra, and faces with twelve MgMg6Zr6 cuboctahedra. All Zr–Zr bond lengths are 3.07 Å. In the second Zr site, Zr is bonded to six Mg and ten equivalent Zr atoms to form ZrMg6Zr10 cuboctahedra that share corners with ten MgMg6Zr6 cuboctahedra, corners with twelve ZrMg6Zr6 cuboctahedra, edges with eight MgMg6Zr6 cuboctahedra, edges with sixteen ZrMg6Zr6 cuboctahedra, faces with sixteen equivalent ZrMg6Zr10 cuboctahedra, and faces with eighteen MgMg6Zr6 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.07–6.13 Å.
DOI: 10.17188/1688276
title: Materials Data on Rb2Mn2Be3F12 by Materials Project

description: Rb2Be3Mn2F12 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.96–3.32 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Rb–F bond distances ranging from 3.01–3.33 Å. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four MnF6 octahedra. The corner-sharing octahedra tilt angles range from 15–49°. There are a spread of Be–F bond distances ranging from 1.55–1.57 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.12 Å) and three longer (2.15 Å) Mn–F bond lengths. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.13 Å) and three longer (2.16 Å) Mn–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+, one Be2+, and one Mn2+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Be2+, and one Mn2+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+, one Be2+, and one Mn2+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Rb1+, one Be2+, and one Mn2+ atom.
DOI: 10.17188/1688277
title: Materials Data on K2ScInBr6 by Materials Project

description: K2ScInBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form distorted KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent ScBr6 octahedra, and faces with four equivalent InBr6 octahedra. All K–Br bond lengths are 4.10 Å. Sc3+ is bonded to six equivalent Br1- atoms to form ScBr6 octahedra that share corners with six equivalent InBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Br bond lengths are 2.66 Å. In1+ is bonded to six equivalent Br1- atoms to form InBr6 octahedra that share corners with six equivalent ScBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Br bond lengths are 3.13 Å. Br1- is bonded in a distorted linear geometry to four equivalent K1+, one Sc3+, and one In1+ atom.
DOI: 10.17188/1688278
title: Materials Data on LiV2(PO4)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1688279
title: Materials Data on TeAs2(C12Cl)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