cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1744905
title: Materials Data on VAgOF4 by Materials Project

description: VAgOF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. V5+ is bonded in a distorted trigonal bipyramidal geometry to one O2- and four F1- atoms. The V–O bond length is 1.62 Å. There are a spread of V–F bond distances ranging from 1.83–1.87 Å. Ag1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Ag–O bond length is 2.36 Å. There are a spread of Ag–F bond distances ranging from 2.43–2.78 Å. O2- is bonded in a distorted single-bond geometry to one V5+ and one Ag1+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one V5+ and one Ag1+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one V5+ and two equivalent Ag1+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one V5+ and one Ag1+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one V5+ and one Ag1+ atom.
DOI: 10.17188/1744906
title: Materials Data on CuTeSe by Materials Project

description: CuTeSe crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Cu3+ is bonded to three equivalent Te1- and three equivalent Se2- atoms to form CuTe3Se3 octahedra that share corners with twelve equivalent CuTe3Se3 octahedra, corners with three equivalent TeCu3Se tetrahedra, and corners with three equivalent SeCu3Te tetrahedra. The corner-sharing octahedral tilt angles are 64°. All Cu–Te bond lengths are 2.72 Å. All Cu–Se bond lengths are 2.61 Å. Te1- is bonded to three equivalent Cu3+ and one Se2- atom to form distorted TeCu3Se tetrahedra that share corners with three equivalent CuTe3Se3 octahedra, corners with six equivalent TeCu3Se tetrahedra, and corners with nine equivalent SeCu3Te tetrahedra. The corner-sharing octahedral tilt angles are 79°. The Te–Se bond length is 2.62 Å. Se2- is bonded to three equivalent Cu3+ and one Te1- atom to form distorted SeCu3Te tetrahedra that share corners with three equivalent CuTe3Se3 octahedra, corners with six equivalent SeCu3Te tetrahedra, and corners with nine equivalent TeCu3Se tetrahedra. The corner-sharing octahedral tilt angles are 78°.
DOI: 10.17188/1744907
title: Materials Data on Mg9Si5 by Materials Project

description: Mg9Si5 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are nine inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.05 Å. In the second Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.73–2.76 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.04 Å. In the fourth Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.73–2.76 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.05 Å. In the sixth Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.73–2.77 Å. In the seventh Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.05 Å. In the eighth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.04 Å. In the ninth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.04 Å. There are five inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to nine Mg and one Si atom. The Si–Si bond length is 2.85 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and one Si atom. In the fifth Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms.
DOI: 10.17188/1744908
title: Materials Data on Ba4Cu2IBrO4 by Materials Project

description: Ba4Cu2O4IBr crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted trigonal non-coplanar geometry to three O2-, one I1-, and two equivalent Br1- atoms. There are one shorter (2.61 Å) and two longer (2.63 Å) Ba–O bond lengths. The Ba–I bond length is 3.60 Å. Both Ba–Br bond lengths are 3.58 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted trigonal non-coplanar geometry to three O2-, two equivalent I1-, and one Br1- atom. There are two shorter (2.61 Å) and one longer (2.63 Å) Ba–O bond lengths. Both Ba–I bond lengths are 3.62 Å. The Ba–Br bond length is 3.61 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.81 Å. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ba2+ and one Cu1+ atom to form corner-sharing OBa3Cu tetrahedra. In the second O2- site, O2- is bonded to three Ba2+ and one Cu1+ atom to form corner-sharing OBa3Cu tetrahedra. I1- is bonded in a 6-coordinate geometry to six Ba2+ atoms. Br1- is bonded in a 6-coordinate geometry to six Ba2+ atoms.
DOI: 10.17188/1744909
title: Materials Data on LaSmS2 by Materials Project

description: SmLaS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm2+ is bonded to six equivalent S2- atoms to form SmS6 octahedra that share corners with six equivalent LaS6 octahedra, edges with six equivalent SmS6 octahedra, and edges with six equivalent LaS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Sm–S bond lengths are 2.85 Å. La2+ is bonded to six equivalent S2- atoms to form LaS6 octahedra that share corners with six equivalent SmS6 octahedra, edges with six equivalent SmS6 octahedra, and edges with six equivalent LaS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All La–S bond lengths are 2.93 Å. S2- is bonded to three equivalent Sm2+ and three equivalent La2+ atoms to form a mixture of corner and edge-sharing SLa3Sm3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1744911
title: Materials Data on Hg2IBr3 by Materials Project

description: Hg2Br3I crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one HgBr2 sheet oriented in the (0, 0, 1) direction and one HgBrI sheet oriented in the (0, 0, 1) direction. In the HgBr2 sheet, Hg2+ is bonded in a distorted linear geometry to six Br1- atoms. There are a spread of Hg–Br bond distances ranging from 2.46–3.58 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to three equivalent Hg2+ atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to three equivalent Hg2+ atoms. In the HgBrI sheet, Hg2+ is bonded to three equivalent I1- and three equivalent Br1- atoms to form distorted edge-sharing HgI3Br3 octahedra. There are one shorter (2.64 Å) and two longer (3.54 Å) Hg–I bond lengths. There are one shorter (2.49 Å) and two longer (3.54 Å) Hg–Br bond lengths. I1- is bonded in a 1-coordinate geometry to three equivalent Hg2+ atoms. Br1- is bonded in a distorted single-bond geometry to three equivalent Hg2+ atoms.
DOI: 10.17188/1744912
title: Materials Data on Sn3S7 by Materials Project

description: Sn3S7 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two Sn3S7 sheets oriented in the (0, 0, 1) direction. there are six inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to five S+0.86- atoms to form edge-sharing SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.45–2.66 Å. In the second Sn2+ site, Sn2+ is bonded to five S+0.86- atoms to form edge-sharing SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.44–2.63 Å. In the third Sn2+ site, Sn2+ is bonded to five S+0.86- atoms to form edge-sharing SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.45–2.65 Å. In the fourth Sn2+ site, Sn2+ is bonded to five S+0.86- atoms to form edge-sharing SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.44–2.64 Å. In the fifth Sn2+ site, Sn2+ is bonded to five S+0.86- atoms to form edge-sharing SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.44–2.64 Å. In the sixth Sn2+ site, Sn2+ is bonded to five S+0.86- atoms to form edge-sharing SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.44–2.67 Å. There are fourteen inequivalent S+0.86- sites. In the first S+0.86- site, S+0.86- is bonded in an L-shaped geometry to two Sn2+ atoms. In the second S+0.86- site, S+0.86- is bonded in an L-shaped geometry to two Sn2+ atoms. In the third S+0.86- site, S+0.86- is bonded in an L-shaped geometry to two Sn2+ atoms. In the fourth S+0.86- site, S+0.86- is bonded in an L-shaped geometry to two Sn2+ atoms. In the fifth S+0.86- site, S+0.86- is bonded in a distorted T-shaped geometry to three Sn2+ atoms. In the sixth S+0.86- site, S+0.86- is bonded in an L-shaped geometry to two Sn2+ atoms. In the seventh S+0.86- site, S+0.86- is bonded in an L-shaped geometry to two Sn2+ atoms. In the eighth S+0.86- site, S+0.86- is bonded in an L-shaped geometry to two Sn2+ atoms. In the ninth S+0.86- site, S+0.86- is bonded in an L-shaped geometry to two Sn2+ atoms. In the tenth S+0.86- site, S+0.86- is bonded in an L-shaped geometry to two Sn2+ atoms. In the eleventh S+0.86- site, S+0.86- is bonded in a 3-coordinate geometry to three Sn2+ atoms. In the twelfth S+0.86- site, S+0.86- is bonded in an L-shaped geometry to two Sn2+ atoms. In the thirteenth S+0.86- site, S+0.86- is bonded in an L-shaped geometry to two Sn2+ atoms. In the fourteenth S+0.86- site, S+0.86- is bonded in an L-shaped geometry to two Sn2+ atoms.
DOI: 10.17188/1744913
title: Materials Data on La5FePb3 by Materials Project

description: La5FePb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to two equivalent Fe and five equivalent Pb atoms. Both La–Fe bond lengths are 2.86 Å. There are a spread of La–Pb bond distances ranging from 3.38–3.95 Å. In the second La site, La is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All La–Pb bond lengths are 3.45 Å. Fe is bonded to six equivalent La atoms to form face-sharing FeLa6 octahedra. Pb is bonded in a 9-coordinate geometry to nine La atoms.
DOI: 10.17188/1744914
title: Materials Data on SrSm3 by Materials Project

description: SrSm3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr is bonded to twelve Sm atoms to form SrSm12 cuboctahedra that share corners with four equivalent SrSm12 cuboctahedra, corners with eight equivalent SmSr4Sm8 cuboctahedra, edges with eight equivalent SrSm12 cuboctahedra, edges with sixteen equivalent SmSr4Sm8 cuboctahedra, faces with four equivalent SrSm12 cuboctahedra, and faces with fourteen SmSr4Sm8 cuboctahedra. All Sr–Sm bond lengths are 3.75 Å. There are two inequivalent Sm sites. In the first Sm site, Sm is bonded to four equivalent Sr and eight Sm atoms to form SmSr4Sm8 cuboctahedra that share corners with twelve equivalent SmSr4Sm8 cuboctahedra, edges with eight equivalent SrSm12 cuboctahedra, edges with sixteen SmSr4Sm8 cuboctahedra, faces with four equivalent SrSm12 cuboctahedra, and faces with fourteen SmSr4Sm8 cuboctahedra. All Sm–Sm bond lengths are 3.75 Å. In the second Sm site, Sm is bonded to four equivalent Sr and eight equivalent Sm atoms to form SmSr4Sm8 cuboctahedra that share corners with four equivalent SmSr4Sm8 cuboctahedra, corners with eight equivalent SrSm12 cuboctahedra, edges with twenty-four SmSr4Sm8 cuboctahedra, faces with six equivalent SrSm12 cuboctahedra, and faces with twelve SmSr4Sm8 cuboctahedra.
DOI: 10.17188/1744915
title: Materials Data on Li7MoN4 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: 10.17188/1744916
title: Materials Data on NpF6 by Materials Project

description: NpF6 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four hexafluoroneptunium molecules. Np6+ is bonded in an octahedral geometry to six F1- atoms. All Np–F bond lengths are 2.01 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Np6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Np6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Np6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Np6+ atom.
DOI: 10.17188/1744917
title: Materials Data on Tc3B by Materials Project

description: Tc3B crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Tc3B sheets oriented in the (0, 1, 0) direction. there are two inequivalent Tc1- sites. In the first Tc1- site, Tc1- is bonded in a 2-coordinate geometry to three equivalent B3+ atoms. There are two shorter (2.24 Å) and one longer (2.53 Å) Tc–B bond lengths. In the second Tc1- site, Tc1- is bonded in a distorted L-shaped geometry to two equivalent B3+ atoms. Both Tc–B bond lengths are 2.22 Å. B3+ is bonded in a 6-coordinate geometry to eight Tc1- atoms.
DOI: 10.17188/1744918
title: Materials Data on Al4V13Si2(SbO14)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: 10.17188/1744919
title: Materials Data on Pr2WO6 by Materials Project

description: Pr2WO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.57 Å. In the second Pr3+ site, Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.34–2.88 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.32–2.82 Å. W6+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.85–2.10 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one W6+ atom. In the fourth O2- site, O2- is bonded to four Pr3+ atoms to form OPr4 tetrahedra that share corners with six OPr4 tetrahedra and edges with four OPr3W tetrahedra. In the fifth O2- site, O2- is bonded to three Pr3+ and one W6+ atom to form a mixture of edge and corner-sharing OPr3W tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one W6+ atom.
DOI: 10.17188/1744920
title: Materials Data on Li32Mn3Cr13O48 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: 10.17188/1744921
title: Materials Data on Ba3Y2N4 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: 10.17188/1744922
title: Materials Data on NdGe2Pt by Materials Project

description: NdPtGe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 8-coordinate geometry to four equivalent Pt and ten Ge atoms. All Nd–Pt bond lengths are 3.33 Å. There are a spread of Nd–Ge bond distances ranging from 3.31–3.45 Å. In the second Nd site, Nd is bonded in a 8-coordinate geometry to six equivalent Pt and eight Ge atoms. All Nd–Pt bond lengths are 3.29 Å. There are four shorter (3.06 Å) and four longer (3.09 Å) Nd–Ge bond lengths. Pt is bonded in a 10-coordinate geometry to five Nd and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.52–2.69 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Nd and two equivalent Pt atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Nd, two equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.49 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four Nd, three equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.70 Å.
DOI: 10.17188/1744923
title: Materials Data on Rb2SnF6 by Materials Project

description: Rb2SnF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, and faces with four equivalent SnF6 octahedra. All Rb–F bond lengths are 3.21 Å. Sn4+ is bonded to six equivalent F1- atoms to form SnF6 octahedra that share faces with eight equivalent RbF12 cuboctahedra. All Sn–F bond lengths are 2.00 Å. F1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Sn4+ atom.
DOI: 10.17188/1744924
title: Materials Data on Ti3Al by Materials Project

description: Ti3Al is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve Ti atoms to form TiTi12 cuboctahedra that share corners with six equivalent TiTi12 cuboctahedra, corners with twelve equivalent AlTi6Al6 cuboctahedra, edges with eighteen TiTi12 cuboctahedra, faces with two equivalent AlTi6Al6 cuboctahedra, and faces with eighteen TiTi12 cuboctahedra. There are six shorter (2.86 Å) and six longer (2.93 Å) Ti–Ti bond lengths. In the second Ti site, Ti is bonded to nine Ti and three equivalent Al atoms to form TiTi9Al3 cuboctahedra that share corners with eighteen equivalent TiTi9Al3 cuboctahedra, edges with six equivalent AlTi6Al6 cuboctahedra, edges with twelve TiTi12 cuboctahedra, faces with six equivalent AlTi6Al6 cuboctahedra, and faces with fourteen TiTi12 cuboctahedra. All Ti–Ti bond lengths are 2.93 Å. All Ti–Al bond lengths are 2.86 Å. Al is bonded to six equivalent Ti and six equivalent Al atoms to form AlTi6Al6 cuboctahedra that share corners with six equivalent AlTi6Al6 cuboctahedra, corners with twelve equivalent TiTi12 cuboctahedra, edges with six equivalent AlTi6Al6 cuboctahedra, edges with twelve equivalent TiTi9Al3 cuboctahedra, faces with six equivalent AlTi6Al6 cuboctahedra, and faces with fourteen TiTi12 cuboctahedra. All Al–Al bond lengths are 2.93 Å.
DOI: 10.17188/1744925
title: Materials Data on LaH6S3(NO3)3 by Materials Project

description: La(NH2SO3)3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.47 Å) and three longer (2.75 Å) La–O bond lengths. N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.66 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. S2- is bonded in a tetrahedral geometry to one N5+ and three O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.48 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one La3+ and one S2- atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one La3+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one La3+ and one S2- atom.
DOI: 10.17188/1744926
title: Materials Data on Cs2NaYI6 by Materials Project

description: Cs2NaYI6 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 NaI6 octahedra, and faces with four equivalent YI6 octahedra. All Cs–I bond lengths are 4.38 Å. Na1+ is bonded to six equivalent I1- atoms to form NaI6 octahedra that share corners with six equivalent YI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–I bond lengths are 3.17 Å. Y3+ is bonded to six equivalent I1- atoms to form YI6 octahedra that share corners with six equivalent NaI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–I bond lengths are 3.03 Å. I1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Y3+ atom.
DOI: 10.17188/1744927
title: Materials Data on Li6V3P8O29 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