cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1665404
title: Materials Data on Zr3Cd by Materials Project

description: Zr3Cd is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zr is bonded to eight equivalent Zr and four equivalent Cd atoms to form ZrZr8Cd4 cuboctahedra that share corners with twelve equivalent ZrZr8Cd4 cuboctahedra, edges with eight equivalent CdZr12 cuboctahedra, edges with sixteen equivalent ZrZr8Cd4 cuboctahedra, faces with four equivalent CdZr12 cuboctahedra, and faces with fourteen equivalent ZrZr8Cd4 cuboctahedra. All Zr–Zr bond lengths are 3.16 Å. All Zr–Cd bond lengths are 3.16 Å. Cd is bonded to twelve equivalent Zr atoms to form CdZr12 cuboctahedra that share corners with twelve equivalent CdZr12 cuboctahedra, edges with twenty-four equivalent ZrZr8Cd4 cuboctahedra, faces with six equivalent CdZr12 cuboctahedra, and faces with twelve equivalent ZrZr8Cd4 cuboctahedra.
DOI: 10.17188/1665405
title: Materials Data on Hg2C3I7N9 by Materials Project

description: Hg2CN3I7(CN3)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight cyanodiazene molecules and four Hg2CN3I7 clusters. In each Hg2CN3I7 cluster, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to four I1- atoms. There are a spread of Hg–I bond distances ranging from 2.75–3.27 Å. C4+ is bonded in a distorted T-shaped geometry to three N1- atoms. There is two shorter (1.30 Å) and one longer (1.37 Å) C–N bond length. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a single-bond geometry to one C4+ and one I1- atom. The N–I bond length is 3.78 Å. In the second N1- site, N1- is bonded in a single-bond geometry to one C4+ atom. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Hg2+ and one N1- atom. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one Hg2+ atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to one Hg2+ atom. In the fourth I1- site, I1- is bonded in a distorted single-bond geometry to one Hg2+ atom.
DOI: 10.17188/1665406
title: Materials Data on Li3Cr2Fe5O12 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: 10.17188/1665409
title: Materials Data on SiGe3 by Materials Project

description: Ge3Si crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ge sites. In the first Ge site, Ge is bonded to eight Ge and four equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing GeSi4Ge8 cuboctahedra. There are four shorter (2.81 Å) and four longer (3.08 Å) Ge–Ge bond lengths. All Ge–Si bond lengths are 3.08 Å. In the second Ge site, Ge is bonded in a square co-planar geometry to eight equivalent Ge and four equivalent Si atoms. All Ge–Si bond lengths are 2.81 Å. Si is bonded in a square co-planar geometry to twelve Ge atoms.
DOI: 10.17188/1665410
title: Materials Data on LiCo2(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: 10.17188/1665411
title: Materials Data on NaDyTi2O6 by Materials Project

description: NaDyTi2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.69 Å. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.28–2.69 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–37°. There are a spread of Ti–O bond distances ranging from 1.91–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+, one Dy3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Dy3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Dy3+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two equivalent Dy3+, and two equivalent Ti4+ atoms.
DOI: 10.17188/1665413
title: Materials Data on BaLa2WO7 by Materials Project

description: BaLa2WO7 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.29 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.36 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.91 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.83 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.83 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.82 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.94–2.00 Å. In the second W6+ site, W6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.93–2.00 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one La3+, and one W6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, two La3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, two La3+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, two La3+, and one W6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one La3+, and one W6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, two La3+, and one W6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two La3+, and one W6+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two La3+, and one W6+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two La3+, and one W6+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two La3+, and one W6+ atom. In the thirteenth O2- site, O2- is bonded to four La3+ atoms to form edge-sharing OLa4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four La3+ atoms to form edge-sharing OLa4 tetrahedra.
DOI: 10.17188/1665414
title: Materials Data on Cr4FeCu(SeS)4 by Materials Project

description: Cr4FeCu(SeS)4 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr3+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form CrSe3S3 octahedra that share corners with three equivalent FeSe4 tetrahedra, corners with three equivalent CuS4 tetrahedra, and edges with six equivalent CrSe3S3 octahedra. All Cr–Se bond lengths are 2.57 Å. All Cr–S bond lengths are 2.39 Å. Fe3+ is bonded to four equivalent Se2- atoms to form FeSe4 tetrahedra that share corners with twelve equivalent CrSe3S3 octahedra. The corner-sharing octahedral tilt angles are 60°. All Fe–Se bond lengths are 2.36 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent CrSe3S3 octahedra. The corner-sharing octahedral tilt angles are 55°. All Cu–S bond lengths are 2.36 Å. Se2- is bonded to three equivalent Cr3+ and one Fe3+ atom to form a mixture of distorted corner and edge-sharing SeCr3Fe tetrahedra. S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Cu1+ atom.
DOI: 10.17188/1665415
title: Materials Data on SrBrCl by Materials Project

description: SrBrCl is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent Br1- and four equivalent Cl1- atoms to form a mixture of distorted corner and face-sharing SrBr6Cl4 tetrahedra. All Sr–Br bond lengths are 3.62 Å. All Sr–Cl bond lengths are 3.14 Å. Br1- is bonded in a distorted q6 geometry to six equivalent Sr2+ and four equivalent Cl1- atoms. All Br–Cl bond lengths are 3.14 Å. Cl1- is bonded in a body-centered cubic geometry to four equivalent Sr2+ and four equivalent Br1- atoms.
DOI: 10.17188/1665417
title: Materials Data on ZnHgTe2 by Materials Project

description: HgZnTe2 is Lavarevi\'{c}ite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Hg2+ is bonded to four Te2- atoms to form HgTe4 tetrahedra that share corners with six equivalent HgTe4 tetrahedra and corners with six equivalent ZnTe4 tetrahedra. There are three shorter (2.84 Å) and one longer (2.87 Å) Hg–Te bond lengths. Zn2+ is bonded to four Te2- atoms to form ZnTe4 tetrahedra that share corners with six equivalent HgTe4 tetrahedra and corners with six equivalent ZnTe4 tetrahedra. There are one shorter (2.67 Å) and three longer (2.75 Å) Zn–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to one Hg2+ and three equivalent Zn2+ atoms to form corner-sharing TeZn3Hg tetrahedra. In the second Te2- site, Te2- is bonded to three equivalent Hg2+ and one Zn2+ atom to form corner-sharing TeZnHg3 tetrahedra.
DOI: 10.17188/1665418
title: Materials Data on USiPbO6 by Materials Project

description: PbSiUO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.87–2.64 Å. Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–3.01 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent U6+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one U6+ and two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent U6+, one Pb2+, and one Si4+ atom.
DOI: 10.17188/1665419
title: Materials Data on Sr2EuFeO5 by Materials Project

description: Sr2EuFeO5 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.87–2.90 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.76 Å. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.32–2.77 Å. Fe3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.90 Å) Fe–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, two equivalent Eu3+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Eu3+, and one Fe3+ atom. In the third O2- site, O2- is bonded to four Sr2+ and two equivalent Eu3+ atoms to form corner-sharing OSr4Eu2 octahedra. The corner-sharing octahedra tilt angles range from 0–34°.
DOI: 10.17188/1665421
title: Materials Data on Be3Tl2Zn2F12 by Materials Project

description: Be3Zn2Tl2F12 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 15–48°. There is one shorter (1.55 Å) and three longer (1.57 Å) Be–F bond length. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.08 Å) Zn–F bond lengths. In the second Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.06 Å) and three longer (2.08 Å) Zn–F bond lengths. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.90–3.28 Å. In the second Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Tl–F bond distances ranging from 2.95–3.27 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Be2+, one Zn2+, and one Tl1+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Be2+, one Zn2+, and three Tl1+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Be2+, one Zn2+, and two Tl1+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Be2+, one Zn2+, and one Tl1+ atom.
DOI: 10.17188/1665422
title: Materials Data on SrMgCo(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: 10.17188/1665423
title: Materials Data on K(NaIn3)3 by Materials Project

description: K(NaIn3)3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. K is bonded in a 7-coordinate geometry to nine In atoms. There are a spread of K–In bond distances ranging from 3.64–4.08 Å. There are two inequivalent Na sites. In the first Na site, Na is bonded in a 1-coordinate geometry to nine In atoms. There are a spread of Na–In bond distances ranging from 3.14–3.57 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to eight In atoms. There are a spread of Na–In bond distances ranging from 3.24–3.81 Å. There are seven inequivalent In sites. In the first In site, In is bonded in a 2-coordinate geometry to four Na and six In atoms. There are a spread of In–In bond distances ranging from 3.05–3.22 Å. In the second In site, In is bonded in a 2-coordinate geometry to four Na and four In atoms. There are two shorter (3.02 Å) and one longer (3.05 Å) In–In bond lengths. In the third In site, In is bonded in a 10-coordinate geometry to four equivalent Na and six In atoms. There are a spread of In–In bond distances ranging from 3.00–3.17 Å. In the fourth In site, In is bonded in a 10-coordinate geometry to one K, three Na, and six In atoms. There are a spread of In–In bond distances ranging from 3.05–3.22 Å. In the fifth In site, In is bonded in a 10-coordinate geometry to two equivalent K, two Na, and six In atoms. There are one shorter (2.97 Å) and one longer (3.08 Å) In–In bond lengths. In the sixth In site, In is bonded in a 7-coordinate geometry to one K, two equivalent Na, and four In atoms. In the seventh In site, In is bonded in a 2-coordinate geometry to two equivalent K, two equivalent Na, and four In atoms.
DOI: 10.17188/1665425
title: Materials Data on Eu2CoSi3 by Materials Project

description: Eu2CoSi3 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Eu is bonded to three equivalent Co and nine Si atoms to form a mixture of edge and face-sharing EuCo3Si9 cuboctahedra. All Eu–Co bond lengths are 3.13 Å. There are three shorter (3.13 Å) and six longer (3.25 Å) Eu–Si bond lengths. Co is bonded in a 9-coordinate geometry to six equivalent Eu and three equivalent Si atoms. All Co–Si bond lengths are 2.31 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Eu and three equivalent Si atoms. All Si–Si bond lengths are 2.31 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Eu and three equivalent Co atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Eu and three equivalent Si atoms.
DOI: 10.17188/1665426
title: Materials Data on Ca2GaSi by Materials Project

description: Ca2GaSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to three equivalent Ga and four equivalent Si atoms. There are two shorter (3.20 Å) and one longer (3.24 Å) Ca–Ga bond lengths. All Ca–Si bond lengths are 3.13 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to four equivalent Ga and three equivalent Si atoms. All Ca–Ga bond lengths are 3.14 Å. There are one shorter (3.20 Å) and two longer (3.22 Å) Ca–Si bond lengths. Ga is bonded in a 9-coordinate geometry to seven Ca and two equivalent Si atoms. Both Ga–Si bond lengths are 2.55 Å. Si is bonded in a 9-coordinate geometry to seven Ca and two equivalent Ga atoms.
DOI: 10.17188/1665427
title: Materials Data on AlV2O4 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: 10.17188/1665428
title: Materials Data on In3Ag by Materials Project

description: AgIn3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ag is bonded to twelve In atoms to form AgIn12 cuboctahedra that share corners with four equivalent AgIn12 cuboctahedra, corners with eight equivalent InIn8Ag4 cuboctahedra, edges with eight equivalent AgIn12 cuboctahedra, edges with sixteen equivalent InIn8Ag4 cuboctahedra, faces with four equivalent AgIn12 cuboctahedra, and faces with fourteen InIn8Ag4 cuboctahedra. There are four shorter (3.18 Å) and eight longer (3.30 Å) Ag–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Ag and eight In atoms to form InIn8Ag4 cuboctahedra that share corners with twelve equivalent InIn8Ag4 cuboctahedra, edges with eight equivalent AgIn12 cuboctahedra, edges with sixteen InIn8Ag4 cuboctahedra, faces with four equivalent AgIn12 cuboctahedra, and faces with fourteen InIn8Ag4 cuboctahedra. There are four shorter (3.18 Å) and four longer (3.30 Å) In–In bond lengths. In the second In site, In is bonded to four equivalent Ag and eight equivalent In atoms to form InIn8Ag4 cuboctahedra that share corners with four equivalent InIn8Ag4 cuboctahedra, corners with eight equivalent AgIn12 cuboctahedra, edges with twenty-four InIn8Ag4 cuboctahedra, faces with six equivalent AgIn12 cuboctahedra, and faces with twelve InIn8Ag4 cuboctahedra.
DOI: 10.17188/1665429
title: Materials Data on CsK2ScF6 by Materials Project

description: CsK2ScF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to six equivalent F1- atoms to form CsF6 octahedra that share corners with six equivalent ScF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–F bond lengths are 2.78 Å. K1+ is bonded to twelve equivalent F1- atoms to form distorted KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent CsF6 octahedra, and faces with four equivalent ScF6 octahedra. All K–F bond lengths are 3.42 Å. Sc3+ is bonded to six equivalent F1- atoms to form ScF6 octahedra that share corners with six equivalent CsF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–F bond lengths are 2.03 Å. F1- is bonded in a distorted linear geometry to one Cs1+, four equivalent K1+, and one Sc3+ atom.
DOI: 10.17188/1665430
title: Materials Data on In2Hg5Te8 by Materials Project

description: Hg5In2Te8 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four equivalent Te2- atoms to form HgTe4 tetrahedra that share corners with four equivalent InTe4 tetrahedra and corners with eight equivalent HgTe4 tetrahedra. All Hg–Te bond lengths are 2.88 Å. In the second Hg2+ site, Hg2+ is bonded to four Te2- atoms to form HgTe4 tetrahedra that share corners with four equivalent InTe4 tetrahedra and corners with six HgTe4 tetrahedra. There are two shorter (2.84 Å) and two longer (2.96 Å) Hg–Te bond lengths. In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with ten HgTe4 tetrahedra. There are two shorter (2.84 Å) and two longer (2.89 Å) In–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 Hg2+ and one In3+ atom. In the second Te2- site, Te2- is bonded to three Hg2+ and one In3+ atom to form corner-sharing TeInHg3 tetrahedra.
DOI: 10.17188/1665431
title: Materials Data on LiMn2(SO4)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