cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1739639
title: Materials Data on ErMgSe3 by Materials Project

description: MgErSe3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to six Se+1.67- atoms to form MgSe6 octahedra that share corners with eight equivalent ErSe4 tetrahedra and edges with three equivalent MgSe6 octahedra. There are a spread of Mg–Se bond distances ranging from 2.69–2.90 Å. Er3+ is bonded to four Se+1.67- atoms to form ErSe4 tetrahedra that share corners with eight equivalent MgSe6 octahedra and an edgeedge with one ErSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–72°. There are two shorter (2.69 Å) and two longer (2.71 Å) Er–Se bond lengths. There are two inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Er3+ atom. In the second Se+1.67- site, Se+1.67- is bonded to two equivalent Mg2+ and two equivalent Er3+ atoms to form edge-sharing SeEr2Mg2 tetrahedra.
DOI: 10.17188/1739641
title: Materials Data on NpPd3 by Materials Project

description: NpPd3 is Uranium Silicide-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Np sites. In the first Np site, Np is bonded to twelve Pd atoms to form NpPd12 cuboctahedra that share corners with six equivalent NpPd12 cuboctahedra, edges with twelve PdNp4Pd8 cuboctahedra, faces with six PdNp4Pd8 cuboctahedra, and faces with eight NpPd12 cuboctahedra. There are a spread of Np–Pd bond distances ranging from 2.92–2.99 Å. In the second Np site, Np is bonded to twelve Pd atoms to form NpPd12 cuboctahedra that share corners with twelve equivalent NpPd12 cuboctahedra, edges with twelve PdNp4Pd8 cuboctahedra, faces with six equivalent NpPd12 cuboctahedra, and faces with six PdNp4Pd8 cuboctahedra. There are a spread of Np–Pd bond distances ranging from 2.92–2.95 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted square co-planar geometry to four Np and four Pd atoms. All Pd–Pd bond lengths are 2.93 Å. In the second Pd site, Pd is bonded in a distorted square co-planar geometry to four Np and four equivalent Pd atoms. All Pd–Pd bond lengths are 2.93 Å. In the third Pd site, Pd is bonded to four Np and eight Pd atoms to form distorted PdNp4Pd8 cuboctahedra that share corners with twelve equivalent PdNp4Pd8 cuboctahedra, edges with eight NpPd12 cuboctahedra, edges with eight equivalent PdNp4Pd8 cuboctahedra, faces with four NpPd12 cuboctahedra, and faces with four equivalent PdNp4Pd8 cuboctahedra. There are two shorter (2.83 Å) and two longer (3.03 Å) Pd–Pd bond lengths. In the fourth Pd site, Pd is bonded to four Np and eight Pd atoms to form distorted PdNp4Pd8 cuboctahedra that share corners with twelve equivalent PdNp4Pd8 cuboctahedra, edges with eight NpPd12 cuboctahedra, edges with eight PdNp4Pd8 cuboctahedra, faces with four NpPd12 cuboctahedra, and faces with four PdNp4Pd8 cuboctahedra. There are one shorter (2.83 Å) and one longer (3.01 Å) Pd–Pd bond lengths.
DOI: 10.17188/1739642
title: Materials Data on Li4Mn3Cr3(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: 10.17188/1739643
title: Materials Data on NiSO10 by Materials Project

description: NiO6SO4 crystallizes in the tetragonal P4_32_12 space group. The structure is zero-dimensional and consists of four sulfuric acid molecules and four NiO6 clusters. In each NiO6 cluster, Ni is bonded in an octahedral geometry to six O atoms. There is two shorter (1.80 Å) and four longer (1.85 Å) Ni–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ni atom. In the second O site, O is bonded in a single-bond geometry to one Ni atom. In the third O site, O is bonded in a single-bond geometry to one Ni atom.
DOI: 10.17188/1739644
title: Materials Data on La4Co2Sn5 by Materials Project

description: La4Co2Sn5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 10-coordinate geometry to two equivalent Co and eight Sn atoms. Both La–Co bond lengths are 3.33 Å. There are a spread of La–Sn bond distances ranging from 3.26–3.72 Å. In the second La site, La is bonded in a 9-coordinate geometry to two equivalent Co and seven Sn atoms. Both La–Co bond lengths are 3.21 Å. There are a spread of La–Sn bond distances ranging from 3.27–3.63 Å. Co is bonded in a 9-coordinate geometry to four La and five Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.60–2.73 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to five La, three equivalent Co, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.31 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to seven La, one Co, and one Sn atom. The Sn–Sn bond length is 3.01 Å. In the third Sn site, Sn is bonded in a 12-coordinate geometry to six La, two equivalent Co, and four equivalent Sn atoms.
DOI: 10.17188/1739645
title: Materials Data on Na2Ni(PO5)4 by Materials Project

description: Na2Ni(PO5)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.28–2.92 Å. Ni is bonded to six O atoms to form NiO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.78–2.17 Å. There are two inequivalent P sites. In the first P site, P is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.49 Å) and one longer (1.50 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Ni and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Na and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a single-bond geometry to one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Ni atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Ni and one P atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one O atom. In the tenth O site, O is bonded in a single-bond geometry to one P atom.
DOI: 10.17188/1739646
title: Materials Data on Li5Fe8(BO3)8 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: 10.17188/1739647
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is Low Tridymite-like structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are five inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.70–2.72 Å. In the second Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.70 Å) and two longer (2.71 Å) Ce–Se bond lengths. In the third Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.70–2.72 Å. In the fourth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.69–2.72 Å. In the fifth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. All Ce–Se bond lengths are 2.71 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a linear geometry to two Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the third Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the fifth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the sixth Se2- site, Se2- is bonded in a linear geometry to two Ce4+ atoms. In the seventh Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the eighth Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms. In the ninth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the tenth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms.
DOI: 10.17188/1739648
title: Materials Data on Li5Ni2(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: 10.17188/1739649
title: Materials Data on AcAlO3 by Materials Project

description: AcAlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ac3+ is bonded to twelve equivalent O2- atoms to form AcO12 cuboctahedra that share corners with twelve equivalent AcO12 cuboctahedra, faces with six equivalent AcO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. All Ac–O bond lengths are 2.75 Å. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent AcO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.94 Å. O2- is bonded in a distorted linear geometry to four equivalent Ac3+ and two equivalent Al3+ atoms.
DOI: 10.17188/1739650
title: Materials Data on KMg6Mo by Materials Project

description: KMg6Mo crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K is bonded to twelve Mg atoms to form KMg12 cuboctahedra that share corners with four equivalent KMg12 cuboctahedra, corners with eight equivalent MoMg12 cuboctahedra, edges with eight equivalent MgK2Mg8Mo2 cuboctahedra, faces with two equivalent KMg12 cuboctahedra, faces with four equivalent MgK2Mg8Mo2 cuboctahedra, and faces with four equivalent MoMg12 cuboctahedra. There are four shorter (3.29 Å) and eight longer (3.43 Å) K–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent K, eight Mg, and two equivalent Mo atoms to form distorted MgK2Mg8Mo2 cuboctahedra that share corners with twelve equivalent MgK2Mg8Mo2 cuboctahedra, edges with four equivalent KMg12 cuboctahedra, edges with four equivalent MoMg12 cuboctahedra, faces with two equivalent KMg12 cuboctahedra, faces with two equivalent MoMg12 cuboctahedra, and faces with six equivalent MgK2Mg8Mo2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.22 Å. There are one shorter (3.27 Å) and one longer (3.32 Å) Mg–Mo bond lengths. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent K, six Mg, and two equivalent Mo atoms. There are one shorter (2.83 Å) and one longer (2.84 Å) Mg–Mg bond lengths. Both Mg–Mo bond lengths are 2.96 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent K, six Mg, and two equivalent Mo atoms. Both Mg–Mo bond lengths are 2.98 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent K, six Mg, and two equivalent Mo atoms. Both Mg–Mo bond lengths are 2.97 Å. Mo is bonded to twelve Mg atoms to form MoMg12 cuboctahedra that share corners with four equivalent MoMg12 cuboctahedra, corners with eight equivalent KMg12 cuboctahedra, edges with eight equivalent MgK2Mg8Mo2 cuboctahedra, faces with two equivalent MoMg12 cuboctahedra, faces with four equivalent KMg12 cuboctahedra, and faces with four equivalent MgK2Mg8Mo2 cuboctahedra.
DOI: 10.17188/1739652
title: Materials Data on K3CoPCO7 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: 10.17188/1739653
title: Materials Data on CrFeSb4 by Materials Project

description: CrFeSb4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Cr3+ is bonded to six Sb+1.50- atoms to form CrSb6 octahedra that share corners with eight equivalent FeSb6 octahedra and edges with two equivalent CrSb6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are four shorter (2.70 Å) and two longer (2.71 Å) Cr–Sb bond lengths. Fe3+ is bonded to six Sb+1.50- atoms to form FeSb6 octahedra that share corners with eight equivalent CrSb6 octahedra and edges with two equivalent FeSb6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are two shorter (2.56 Å) and four longer (2.58 Å) Fe–Sb bond lengths. There are two inequivalent Sb+1.50- sites. In the first Sb+1.50- site, Sb+1.50- is bonded in a 3-coordinate geometry to one Cr3+ and two equivalent Fe3+ atoms. In the second Sb+1.50- site, Sb+1.50- is bonded in a 4-coordinate geometry to two equivalent Cr3+ and one Fe3+ atom.
DOI: 10.17188/1739654
title: Materials Data on MgCd by Materials Project

description: MgCd is beta-derived structured and crystallizes in the trigonal P3m1 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 Cd atoms to form distorted MgMg6Cd6 cuboctahedra that share corners with six equivalent CdMg3Cd9 cuboctahedra, corners with twelve MgMg6Cd6 cuboctahedra, edges with six equivalent MgMg6Cd6 cuboctahedra, edges with twelve CdMg3Cd9 cuboctahedra, faces with seven MgMg6Cd6 cuboctahedra, and faces with thirteen CdMg3Cd9 cuboctahedra. All Mg–Mg bond lengths are 3.16 Å. There are three shorter (3.15 Å) and three longer (3.16 Å) Mg–Cd bond lengths. In the second Mg site, Mg is bonded to nine Mg and three equivalent Cd atoms to form distorted MgMg9Cd3 cuboctahedra that share corners with six equivalent MgMg9Cd3 cuboctahedra, corners with twelve CdMg3Cd9 cuboctahedra, edges with six equivalent CdMg3Cd9 cuboctahedra, edges with twelve MgMg9Cd3 cuboctahedra, faces with eight CdMg3Cd9 cuboctahedra, and faces with twelve MgMg9Cd3 cuboctahedra. There are six shorter (3.16 Å) and three longer (3.18 Å) Mg–Mg bond lengths. All Mg–Cd bond lengths are 3.14 Å. In the third Mg site, Mg is bonded to nine Mg and three equivalent Cd atoms to form distorted MgMg9Cd3 cuboctahedra that share corners with six equivalent CdMg3Cd9 cuboctahedra, corners with twelve MgMg6Cd6 cuboctahedra, edges with six equivalent CdMg6Cd6 cuboctahedra, edges with twelve MgMg9Cd3 cuboctahedra, faces with seven CdMg3Cd9 cuboctahedra, and faces with thirteen MgMg6Cd6 cuboctahedra. All Mg–Mg bond lengths are 3.16 Å. All Mg–Cd bond lengths are 3.16 Å. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded to three equivalent Mg and nine Cd atoms to form distorted CdMg3Cd9 cuboctahedra that share corners with six equivalent MgMg9Cd3 cuboctahedra, corners with twelve CdMg3Cd9 cuboctahedra, edges with six equivalent MgMg6Cd6 cuboctahedra, edges with twelve CdMg3Cd9 cuboctahedra, faces with seven MgMg6Cd6 cuboctahedra, and faces with thirteen CdMg3Cd9 cuboctahedra. There are six shorter (3.16 Å) and three longer (3.19 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to three equivalent Mg and nine Cd atoms to form distorted CdMg3Cd9 cuboctahedra that share corners with six equivalent CdMg3Cd9 cuboctahedra, corners with twelve MgMg6Cd6 cuboctahedra, edges with six equivalent MgMg9Cd3 cuboctahedra, edges with twelve CdMg3Cd9 cuboctahedra, faces with eight MgMg6Cd6 cuboctahedra, and faces with twelve CdMg3Cd9 cuboctahedra. All Cd–Cd bond lengths are 3.16 Å. In the third Cd site, Cd is bonded to six Mg and six equivalent Cd atoms to form CdMg6Cd6 cuboctahedra that share corners with six equivalent MgMg9Cd3 cuboctahedra, corners with twelve CdMg3Cd9 cuboctahedra, edges with six equivalent CdMg6Cd6 cuboctahedra, edges with twelve MgMg6Cd6 cuboctahedra, faces with seven CdMg3Cd9 cuboctahedra, and faces with thirteen MgMg6Cd6 cuboctahedra. All Cd–Cd bond lengths are 3.16 Å.
DOI: 10.17188/1739655
title: Materials Data on InRh3 by Materials Project

description: Rh3In is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Rh sites. In the first Rh site, Rh is bonded to eight Rh and four equivalent In atoms to form distorted RhIn4Rh8 cuboctahedra that share corners with four equivalent InRh12 cuboctahedra, corners with fourteen RhIn4Rh8 cuboctahedra, edges with six equivalent InRh12 cuboctahedra, edges with twelve RhIn4Rh8 cuboctahedra, faces with four equivalent InRh12 cuboctahedra, and faces with sixteen RhIn4Rh8 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.76–2.90 Å. There are two shorter (2.82 Å) and two longer (2.83 Å) Rh–In bond lengths. In the second Rh site, Rh is bonded to eight Rh and four equivalent In atoms to form distorted RhIn4Rh8 cuboctahedra that share corners with four equivalent InRh12 cuboctahedra, corners with fourteen RhIn4Rh8 cuboctahedra, edges with six equivalent InRh12 cuboctahedra, edges with twelve RhIn4Rh8 cuboctahedra, faces with four equivalent InRh12 cuboctahedra, and faces with sixteen RhIn4Rh8 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.76–2.90 Å. There are two shorter (2.82 Å) and two longer (2.83 Å) Rh–In bond lengths. In the third Rh site, Rh is bonded to eight Rh and four equivalent In atoms to form distorted RhIn4Rh8 cuboctahedra that share corners with four equivalent InRh12 cuboctahedra, corners with fourteen RhIn4Rh8 cuboctahedra, edges with six equivalent InRh12 cuboctahedra, edges with twelve RhIn4Rh8 cuboctahedra, faces with four equivalent InRh12 cuboctahedra, and faces with sixteen RhIn4Rh8 cuboctahedra. Both Rh–Rh bond lengths are 2.77 Å. There are two shorter (2.82 Å) and two longer (2.83 Å) Rh–In bond lengths. In is bonded to twelve Rh atoms to form InRh12 cuboctahedra that share corners with six equivalent InRh12 cuboctahedra, corners with twelve RhIn4Rh8 cuboctahedra, edges with eighteen RhIn4Rh8 cuboctahedra, faces with eight equivalent InRh12 cuboctahedra, and faces with twelve RhIn4Rh8 cuboctahedra.
DOI: 10.17188/1739656
title: Materials Data on Ni3O4 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: 10.17188/1739657
title: Materials Data on Mn3H6(SO6)2 by Materials Project

description: Mn3H6(SO6)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Mn+4.67+ sites. In the first Mn+4.67+ site, Mn+4.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three SO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Mn–O bond distances ranging from 2.17–2.35 Å. In the second Mn+4.67+ site, Mn+4.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with four SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Mn–O bond distances ranging from 2.17–2.25 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There is two shorter (1.48 Å) and two longer (1.51 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mn+4.67+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+4.67+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+4.67+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+4.67+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+4.67+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+4.67+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+4.67+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn+4.67+ and one S2+ atom.
DOI: 10.17188/1739658
title: Materials Data on Fe21O32 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: 10.17188/1739659
title: Materials Data on Li4Fe2(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: 10.17188/1739661
title: Materials Data on TmTe2 by Materials Project

description: TmTe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Tm3+ is bonded in a 9-coordinate geometry to nine Te+1.50- atoms. There are one shorter (3.14 Å) and eight longer (3.25 Å) Tm–Te bond lengths. There are two inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 8-coordinate geometry to four equivalent Tm3+ and four equivalent Te+1.50- atoms. All Te–Te bond lengths are 3.13 Å. In the second Te+1.50- site, Te+1.50- is bonded to five equivalent Tm3+ atoms to form a mixture of distorted corner and edge-sharing TeTm5 trigonal bipyramids.