cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1719875
title: Materials Data on CsGa(PO3)4 by Materials Project

description: CsGa(PO3)4 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share corners with six equivalent PO4 tetrahedra and edges with six equivalent PO4 tetrahedra. There are six shorter (3.40 Å) and six longer (3.51 Å) Cs–O bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.25 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six equivalent O2- atoms to form GaO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Ga–O bond lengths are 1.99 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.97 Å) and three longer (2.01 Å) Ga–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one GaO6 octahedra, corners with two equivalent PO4 tetrahedra, and an edgeedge with one CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.47–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CsO12 cuboctahedra, corners with two GaO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–48°. There is two shorter (1.51 Å) and two longer (1.60 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Ga3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ga3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one P5+ atom.
DOI: 10.17188/1719876
title: Materials Data on LiZnSb by Materials Project

description: LiZnSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent Sb3- atoms to form LiSb4 tetrahedra that share corners with four equivalent ZnSb4 tetrahedra, corners with twelve equivalent LiSb4 tetrahedra, and edges with six equivalent ZnSb4 tetrahedra. All Li–Sb bond lengths are 2.77 Å. Zn2+ is bonded to four equivalent Sb3- atoms to form ZnSb4 tetrahedra that share corners with four equivalent LiSb4 tetrahedra, corners with twelve equivalent ZnSb4 tetrahedra, and edges with six equivalent LiSb4 tetrahedra. All Zn–Sb bond lengths are 2.77 Å. Sb3- is bonded in a body-centered cubic geometry to four equivalent Li1+ and four equivalent Zn2+ atoms.
DOI: 10.17188/1719877
title: Materials Data on ScCoO3 by Materials Project

description: ScCoO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc3+ is bonded to twelve equivalent O2- atoms to form ScO12 cuboctahedra that share corners with twelve equivalent ScO12 cuboctahedra, faces with six equivalent ScO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. All Sc–O bond lengths are 2.59 Å. Co3+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra and faces with eight equivalent ScO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Co–O bond lengths are 1.83 Å. O2- is bonded in a distorted linear geometry to four equivalent Sc3+ and two equivalent Co3+ atoms.
DOI: 10.17188/1719878
title: Materials Data on LiZr2(AsO4)3 by Materials Project

description: LiZr2(AsO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Li–O bond lengths are 2.37 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent AsO4 tetrahedra. There are three shorter (2.06 Å) and three longer (2.15 Å) Zr–O bond lengths. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–46°. All As–O bond lengths are 1.71 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr4+, and one As5+ atom.
DOI: 10.17188/1719879
title: Materials Data on MgMn2O4 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: 10.17188/1719880
title: Materials Data on K2Hg3Se4 by Materials Project

description: K2Hg3Se4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. K1+ is bonded to six Se2- atoms to form KSe6 octahedra that share corners with four equivalent HgSe4 tetrahedra, edges with six equivalent KSe6 octahedra, and an edgeedge with one HgSe4 tetrahedra. There are a spread of K–Se bond distances ranging from 3.42–3.51 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with eight equivalent KSe6 octahedra and edges with two equivalent KSe6 octahedra. The corner-sharing octahedra tilt angles range from 28–86°. There are two shorter (2.74 Å) and two longer (2.76 Å) Hg–Se bond lengths. In the second Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Hg–Se bond distances ranging from 2.54–3.31 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent K1+ and three Hg2+ atoms. In the second Se2- site, Se2- is bonded to three equivalent K1+ and three Hg2+ atoms to form a mixture of distorted edge and corner-sharing SeK3Hg3 octahedra. The corner-sharing octahedra tilt angles range from 5–69°.
DOI: 10.17188/1719881
title: Materials Data on LiNiBO3 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: 10.17188/1719882
title: Materials Data on Li3Fe3O8 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: 10.17188/1719883
title: Materials Data on CuAu by Materials Project

description: AuCu crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Au1- is bonded in a 12-coordinate geometry to six equivalent Cu1+ atoms. All Au–Cu bond lengths are 2.70 Å. Cu1+ is bonded in a distorted hexagonal planar geometry to six equivalent Au1- atoms.
DOI: 10.17188/1719884
title: Materials Data on Nd2NiPtO6 by Materials Project

description: Nd2PtNiO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.77 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–34°. There are two shorter (2.05 Å) and four longer (2.06 Å) Pt–O bond lengths. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent PtO6 octahedra. The corner-sharing octahedra tilt angles range from 33–34°. There are two shorter (2.06 Å) and four longer (2.10 Å) Ni–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd3+, one Pt4+, and one Ni2+ atom to form distorted corner-sharing ONd2NiPt trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Nd3+, one Pt4+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Nd3+, one Pt4+, and one Ni2+ atom.
DOI: 10.17188/1719885
title: Materials Data on CaYbPb2 by Materials Project

description: CaYbPb2 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 Pb atoms. All Ca–Pb bond lengths are 3.40 Å. Yb is bonded in a body-centered cubic geometry to eight equivalent Pb atoms. All Yb–Pb bond lengths are 3.40 Å. Pb is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Yb atoms.
DOI: 10.17188/1719886
title: Materials Data on In4AsP3 by Materials Project

description: In4AsP3 is Chalcopyrite-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent In1+ sites. In the first In1+ site, In1+ is bonded to four P+0.33- atoms to form corner-sharing InP4 tetrahedra. All In–P bond lengths are 2.60 Å. In the second In1+ site, In1+ is bonded to one As3- and three P+0.33- atoms to form corner-sharing InAsP3 tetrahedra. The In–As bond length is 2.65 Å. All In–P bond lengths are 2.59 Å. In the third In1+ site, In1+ is bonded to two equivalent As3- and two equivalent P+0.33- atoms to form corner-sharing InAs2P2 tetrahedra. Both In–As bond lengths are 2.64 Å. Both In–P bond lengths are 2.57 Å. As3- is bonded to four In1+ atoms to form AsIn4 tetrahedra that share corners with two equivalent AsIn4 tetrahedra and corners with ten PIn4 tetrahedra. There are two inequivalent P+0.33- sites. In the first P+0.33- site, P+0.33- is bonded to four In1+ atoms to form PIn4 tetrahedra that share corners with four equivalent AsIn4 tetrahedra and corners with eight PIn4 tetrahedra. In the second P+0.33- site, P+0.33- is bonded to four In1+ atoms to form PIn4 tetrahedra that share corners with two equivalent AsIn4 tetrahedra and corners with ten PIn4 tetrahedra.
DOI: 10.17188/1719887
title: Materials Data on Li2VFeP2(HO5)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: 10.17188/1719888
title: Materials Data on TiVAs2 by Materials Project

description: TiVAs2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent As3- atoms to form TiAs6 octahedra that share corners with twelve equivalent VAs6 octahedra, edges with six equivalent TiAs6 octahedra, and faces with two equivalent VAs6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Ti–As bond lengths are 2.59 Å. V2+ is bonded to six equivalent As3- atoms to form VAs6 octahedra that share corners with twelve equivalent TiAs6 octahedra, edges with six equivalent VAs6 octahedra, and faces with two equivalent TiAs6 octahedra. The corner-sharing octahedral tilt angles are 47°. All V–As bond lengths are 2.54 Å. As3- is bonded to three equivalent Ti4+ and three equivalent V2+ atoms to form a mixture of distorted edge and corner-sharing AsTi3V3 pentagonal pyramids.
DOI: 10.17188/1719889
title: Materials Data on ThZr3 by Materials Project

description: ThZr3 is Copper-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Th is bonded to four equivalent Th and eight equivalent Zr atoms to form ThTh4Zr8 cuboctahedra that share corners with four equivalent ThTh4Zr8 cuboctahedra, corners with eight equivalent ZrZr12 cuboctahedra, edges with twenty-four ZrTh4Zr8 cuboctahedra, faces with eight equivalent ThTh4Zr8 cuboctahedra, and faces with ten ZrTh4Zr8 cuboctahedra. All Th–Th bond lengths are 3.28 Å. All Th–Zr bond lengths are 3.41 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to four equivalent Th and eight Zr atoms to form ZrTh4Zr8 cuboctahedra that share corners with twelve equivalent ZrTh4Zr8 cuboctahedra, edges with eight equivalent ThTh4Zr8 cuboctahedra, edges with sixteen ZrTh4Zr8 cuboctahedra, faces with four equivalent ThTh4Zr8 cuboctahedra, and faces with fourteen ZrTh4Zr8 cuboctahedra. There are four shorter (3.22 Å) and four longer (3.28 Å) Zr–Zr bond lengths. In the second Zr site, Zr is bonded to twelve Zr atoms to form ZrZr12 cuboctahedra that share corners with four equivalent ZrZr12 cuboctahedra, corners with eight equivalent ThTh4Zr8 cuboctahedra, edges with eight equivalent ThTh4Zr8 cuboctahedra, edges with sixteen equivalent ZrTh4Zr8 cuboctahedra, faces with two equivalent ThTh4Zr8 cuboctahedra, and faces with sixteen ZrTh4Zr8 cuboctahedra. All Zr–Zr bond lengths are 3.28 Å.
DOI: 10.17188/1719890
title: Materials Data on SnPPt5 by Materials Project

description: PtPt4PSn crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one 7440-31-5 molecule; one platinum molecule; and one Pt4P sheet oriented in the (0, 0, 1) direction. In the Pt4P sheet, Pt+0.20+ is bonded in a water-like geometry to two equivalent P3- atoms. Both Pt–P bond lengths are 2.46 Å. P3- is bonded in a body-centered cubic geometry to eight equivalent Pt+0.20+ atoms.
DOI: 10.17188/1719891
title: Materials Data on Pt5(N9Cl5)2 by Materials Project

description: Pt3(N5Cl)2(Pt(NCl)4)2 crystallizes in the tetragonal P4_2/nmc space group. The structure is two-dimensional and consists of four Pt(NCl)4 clusters and two Pt3(N5Cl)2 sheets oriented in the (0, 0, 1) direction. In each Pt(NCl)4 cluster, Pt+4.80+ is bonded in a tetrahedral geometry to four N+0.78- atoms. There is two shorter (1.75 Å) and two longer (2.22 Å) Pt–N bond length. There are two inequivalent N+0.78- sites. In the first N+0.78- site, N+0.78- is bonded in a single-bond geometry to one Pt+4.80+ atom. In the second N+0.78- site, N+0.78- is bonded in a trigonal non-coplanar geometry to one Pt+4.80+ and two equivalent Cl1- atoms. Both N–Cl bond lengths are 1.73 Å. Cl1- is bonded in a single-bond geometry to one N+0.78- atom. In each Pt3(N5Cl)2 sheet, there are two inequivalent Pt+4.80+ sites. In the first Pt+4.80+ site, Pt+4.80+ is bonded in a square co-planar geometry to four equivalent N+0.78- atoms. All Pt–N bond lengths are 1.94 Å. In the second Pt+4.80+ site, Pt+4.80+ is bonded in a distorted octahedral geometry to five N+0.78- and one Cl1- atom. There are a spread of Pt–N bond distances ranging from 1.84–2.04 Å. The Pt–Cl bond length is 2.51 Å. There are three inequivalent N+0.78- sites. In the first N+0.78- site, N+0.78- is bonded in a single-bond geometry to one Pt+4.80+ atom. In the second N+0.78- site, N+0.78- is bonded in a linear geometry to two Pt+4.80+ atoms. In the third N+0.78- site, N+0.78- is bonded in a single-bond geometry to one Pt+4.80+ atom. Cl1- is bonded in a 1-coordinate geometry to one Pt+4.80+ atom.
DOI: 10.17188/1719892
title: Materials Data on Li5Ti2Mn3O10 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: 10.17188/1719893
title: Materials Data on Mg4Si3 by Materials Project

description: Mg4Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.88 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–2.86 Å. In the third 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 2.72–3.14 Å. In the fourth 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 2.78–3.04 Å. In the fifth Mg site, Mg is bonded in a distorted trigonal non-coplanar geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–2.78 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.84 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–2.82 Å. In the eighth Mg site, Mg is bonded in a 2-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–3.12 Å. There are six 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 (2.41 Å) and one longer (2.43 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. The Si–Si bond length is 2.38 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. The Si–Si bond length is 2.43 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to eight Mg atoms. In the fifth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. The Si–Si bond length is 2.41 Å. In the sixth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms.
DOI: 10.17188/1719894
title: Materials Data on Cr2Ir2O5 by Materials Project

description: Cr2Ir2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.00 Å) and four longer (2.09 Å) Cr–O bond lengths. There are two inequivalent Ir3+ sites. In the first Ir3+ site, Ir3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ir–O bond lengths are 2.10 Å. In the second Ir3+ site, Ir3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ir–O bond lengths are 2.42 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Cr2+ and two equivalent Ir3+ atoms to form OCr2Ir2 tetrahedra that share corners with two equivalent OCr2Ir4 octahedra, corners with ten equivalent OCr2Ir2 tetrahedra, and edges with five equivalent OCr2Ir2 tetrahedra. The corner-sharing octahedral tilt angles are 55°. In the second O2- site, O2- is bonded to two equivalent Cr2+ and four equivalent Ir3+ atoms to form OCr2Ir4 octahedra that share corners with four equivalent OCr2Ir4 octahedra, corners with eight equivalent OCr2Ir2 tetrahedra, and edges with four equivalent OCr2Ir4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1719895
title: Materials Data on Ta6Bi2O19 by Materials Project

description: Ta6Bi2O19 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.93–2.06 Å. Bi4+ is bonded to six equivalent O2- atoms to form distorted edge-sharing BiO6 octahedra. All Bi–O bond lengths are 2.28 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two equivalent Bi4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms.
DOI: 10.17188/1719896
title: Materials Data on Cs2KCoF6 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: 10.17188/1719897
title: Materials Data on Hf6Ga2Fe by Materials Project

description: Hf6FeGa2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 2-coordinate geometry to two equivalent Fe and two equivalent Ga atoms. Both Hf–Fe bond lengths are 2.56 Å. Both Hf–Ga bond lengths are 2.98 Å. In the second Hf site, Hf is bonded in a 5-coordinate geometry to one Fe and four equivalent Ga atoms. The Hf–Fe bond length is 3.11 Å. All Hf–Ga bond lengths are 2.91 Å. Fe is bonded in a 6-coordinate geometry to nine Hf atoms. Ga is bonded in a 9-coordinate geometry to nine Hf atoms.
DOI: 10.17188/1719898
title: Materials Data on Tl2Cu2SnTe4 by Materials Project

description: Cu2Tl2SnTe4 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with two equivalent CuTe4 tetrahedra, corners with two equivalent SnTe4 tetrahedra, an edgeedge with one CuTe4 tetrahedra, and an edgeedge with one SnTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.61–2.70 Å. Tl1+ is bonded in a 10-coordinate geometry to two equivalent Tl1+ and eight Te2- atoms. Both Tl–Tl bond lengths are 3.60 Å. There are a spread of Tl–Te bond distances ranging from 3.59–3.67 Å. Sn4+ is bonded to four Te2- atoms to form SnTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra and edges with two equivalent CuTe4 tetrahedra. There are two shorter (2.83 Å) and two longer (2.84 Å) Sn–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Cu1+, four equivalent Tl1+, and one Sn4+ atom. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to two equivalent Cu1+, four equivalent Tl1+, and one Sn4+ atom.
DOI: 10.17188/1719899
title: Materials Data on BaFe2(PO4)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: 10.17188/1719900
title: Materials Data on KHg3 by Materials Project

description: KHg3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded to twelve equivalent Hg atoms to form a mixture of corner and face-sharing KHg12 cuboctahedra. There are six shorter (3.58 Å) and six longer (3.62 Å) K–Hg bond lengths. Hg is bonded in a see-saw-like geometry to four equivalent K atoms.
DOI: 10.17188/1719901
title: Materials Data on TiMn3Sb2(PO4)6 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