cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1682013
title: Materials Data on VH12C6NO4 by Materials Project

description: VC3H6O4C3NH6 is alpha carbon monoxide-like structured and crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two trimethylamine molecules and two VC3H6O4 clusters. In each VC3H6O4 cluster, V5+ is bonded in a 4-coordinate geometry to four O2- atoms. There is one shorter (1.64 Å) and three longer (1.83 Å) V–O bond length. There are three inequivalent C1- sites. In the first C1- site, C1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.43 Å. In the second C1- site, C1- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.42 Å. In the third C1- site, C1- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.43 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one C1- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one C1- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one C1- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom.
DOI: 10.17188/1682014
title: Materials Data on Rb6U5V2O23 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: 10.17188/1682015
title: Materials Data on Na3Fe by Materials Project

description: Na3Fe is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded in a distorted square co-planar geometry to four equivalent Fe atoms. All Na–Fe bond lengths are 3.39 Å. Fe is bonded to twelve equivalent Na atoms to form a mixture of corner and face-sharing FeNa12 cuboctahedra.
DOI: 10.17188/1682016
title: Materials Data on BTeO3 by Materials Project

description: BTeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. B is bonded to six equivalent O atoms to form BO6 octahedra that share corners with six equivalent BO6 octahedra and faces with eight equivalent TeO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All B–O bond lengths are 1.77 Å. Te is bonded to twelve equivalent O atoms to form TeO12 cuboctahedra that share corners with twelve equivalent TeO12 cuboctahedra, faces with six equivalent TeO12 cuboctahedra, and faces with eight equivalent BO6 octahedra. All Te–O bond lengths are 2.51 Å. O is bonded in a distorted linear geometry to two equivalent B and four equivalent Te atoms.
DOI: 10.17188/1682017
title: Materials Data on K by Materials Project

description: K crystallizes in the cubic Im-3 space group. The structure is three-dimensional and consists of twenty-four potassium molecules and one K framework. In the K framework, there are seven inequivalent K sites. In the first K site, K is bonded in a cuboctahedral geometry to twelve equivalent K atoms. All K–K bond lengths are 4.33 Å. In the second K site, K is bonded in a 6-coordinate geometry to six K atoms. There are a spread of K–K bond distances ranging from 4.64–4.74 Å. In the third K site, K is bonded in a 5-coordinate geometry to five K atoms. There are a spread of K–K bond distances ranging from 4.01–4.35 Å. In the fourth K site, K is bonded in a distorted single-bond geometry to one K atom. In the fifth K site, K is bonded in a 3-coordinate geometry to three equivalent K atoms. All K–K bond lengths are 4.82 Å. In the sixth K site, K is bonded in a 1-coordinate geometry to nine K atoms. There are one shorter (4.54 Å) and four longer (4.55 Å) K–K bond lengths. In the seventh K site, K is bonded in a 6-coordinate geometry to six K atoms. There are two shorter (4.38 Å) and one longer (4.54 Å) K–K bond lengths.
DOI: 10.17188/1682018
title: Materials Data on Sc2CuPd by Materials Project

description: Sc2PdCu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2PdCu ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one Pd and one Cu atom. The Sc–Pd bond length is 2.36 Å. The Sc–Cu bond length is 2.62 Å. Pd is bonded in a linear geometry to two equivalent Sc atoms. Cu is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1682019
title: Materials Data on Li7Mn8(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: 10.17188/1682020
title: Materials Data on Ag3Ge by Materials Project

description: Ag3Ge crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Ag sites. In the first Ag site, Ag is bonded to twelve Ag atoms to form AgAg12 cuboctahedra that share corners with six equivalent AgAg12 cuboctahedra, corners with twelve equivalent GeAg6Ge6 cuboctahedra, edges with eighteen AgAg12 cuboctahedra, faces with two equivalent GeAg6Ge6 cuboctahedra, and faces with eighteen AgAg12 cuboctahedra. There are six shorter (2.94 Å) and six longer (2.99 Å) Ag–Ag bond lengths. In the second Ag site, Ag is bonded to nine Ag and three equivalent Ge atoms to form AgAg9Ge3 cuboctahedra that share corners with eighteen equivalent AgAg9Ge3 cuboctahedra, edges with six equivalent GeAg6Ge6 cuboctahedra, edges with twelve AgAg12 cuboctahedra, faces with six equivalent GeAg6Ge6 cuboctahedra, and faces with fourteen AgAg12 cuboctahedra. All Ag–Ag bond lengths are 2.99 Å. All Ag–Ge bond lengths are 2.92 Å. Ge is bonded to six equivalent Ag and six equivalent Ge atoms to form GeAg6Ge6 cuboctahedra that share corners with six equivalent GeAg6Ge6 cuboctahedra, corners with twelve equivalent AgAg12 cuboctahedra, edges with six equivalent GeAg6Ge6 cuboctahedra, edges with twelve equivalent AgAg9Ge3 cuboctahedra, faces with six equivalent GeAg6Ge6 cuboctahedra, and faces with fourteen AgAg12 cuboctahedra. All Ge–Ge bond lengths are 2.99 Å.
DOI: 10.17188/1682021
title: Materials Data on SnC4N3O7 by Materials Project

description: CN3Sn2C3(NO2)3(CO2)4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of eight carbon dioxide molecules; two diaziridinimine molecules; and one Sn2C3(NO2)3 ribbon oriented in the (0, 0, 1) direction. In the Sn2C3(NO2)3 ribbon, there are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.06–2.70 Å. In the second Sn3+ site, Sn3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.08–2.71 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a linear geometry to two N+1.67- atoms. There is one shorter (1.17 Å) and one longer (1.36 Å) C–N bond length. There are three inequivalent N+1.67- sites. In the first N+1.67- site, N+1.67- is bonded in a single-bond geometry to one C4+ atom. In the second N+1.67- site, N+1.67- is bonded in a distorted bent 120 degrees geometry to one C4+ and one N+1.67- atom. The N–N bond length is 1.20 Å. In the third N+1.67- site, N+1.67- is bonded in a 1-coordinate geometry to one N+1.67- and one O2- atom. The N–O bond length is 3.10 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Sn3+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sn3+, one N+1.67-, and one O2- atom. The O–O bond length is 1.48 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sn3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Sn3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn3+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn3+ and one O2- atom.
DOI: 10.17188/1682022
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.73 Å) and two longer (2.74 Å) Ce–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 120 degrees geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 120 degrees geometry to two equivalent Ce4+ atoms.
DOI: 10.17188/1682023
title: Materials Data on Mg2HgPb by Materials Project

description: Mg2HgPb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Mg2HgPb ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to one Hg and one Pb atom. The Mg–Hg bond length is 2.78 Å. The Mg–Pb bond length is 2.80 Å. Hg is bonded in a linear geometry to two equivalent Mg atoms. Pb is bonded in a linear geometry to two equivalent Mg atoms.
DOI: 10.17188/1682024
title: Materials Data on KPtNCl3O by Materials Project

description: KPtNOCl3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to one N1-, two equivalent O2-, and six Cl1- atoms. The K–N bond length is 3.12 Å. Both K–O bond lengths are 2.99 Å. There are a spread of K–Cl bond distances ranging from 3.34–3.56 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to one O2- and six Cl1- atoms. The K–O bond length is 3.03 Å. There are a spread of K–Cl bond distances ranging from 3.09–3.27 Å. There are two inequivalent Pt5+ sites. In the first Pt5+ site, Pt5+ is bonded to one N1-, two equivalent O2-, and three Cl1- atoms to form distorted corner-sharing PtNCl3O2 octahedra. The Pt–N bond length is 1.87 Å. Both Pt–O bond lengths are 1.96 Å. There are two shorter (2.35 Å) and one longer (2.54 Å) Pt–Cl bond lengths. In the second Pt5+ site, Pt5+ is bonded to one N1-, one O2-, and three Cl1- atoms to form distorted corner-sharing PtNCl3O trigonal bipyramids. The corner-sharing octahedral tilt angles are 36°. The Pt–N bond length is 1.70 Å. The Pt–O bond length is 1.96 Å. There are a spread of Pt–Cl bond distances ranging from 2.36–2.60 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted single-bond geometry to one K1+ and one Pt5+ atom. In the second N1- site, N1- is bonded in a single-bond geometry to one Pt5+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and four equivalent Cl1- atoms. There are two shorter (2.94 Å) and two longer (3.00 Å) O–Cl bond lengths. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, two Pt5+, and one Cl1- atom. The O–Cl bond length is 2.95 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two K1+ and one Pt5+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Pt5+ atom. In the third Cl1- site, Cl1- is bonded in a 7-coordinate geometry to three K1+, one Pt5+, and three O2- atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one K1+ and one Pt5+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one K1+ and one Pt5+ atom.
DOI: 10.17188/1682025
title: Materials Data on Sm2Te5 by Materials Project

description: Sm2Te5 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Sm2Te5 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a 9-coordinate geometry to nine Te+0.80- atoms. There are a spread of Sm–Te bond distances ranging from 3.27–3.33 Å. In the second Sm2+ site, Sm2+ is bonded in a 9-coordinate geometry to nine Te+0.80- atoms. There are a spread of Sm–Te bond distances ranging from 3.23–3.35 Å. There are five inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded in a 6-coordinate geometry to two equivalent Sm2+ and four equivalent Te+0.80- atoms. All Te–Te bond lengths are 3.12 Å. In the second Te+0.80- site, Te+0.80- is bonded in a 6-coordinate geometry to two equivalent Sm2+ and four equivalent Te+0.80- atoms. In the third Te+0.80- site, Te+0.80- is bonded in a 8-coordinate geometry to four equivalent Sm2+ and four equivalent Te+0.80- atoms. All Te–Te bond lengths are 3.12 Å. In the fourth Te+0.80- site, Te+0.80- is bonded in a 5-coordinate geometry to five Sm2+ atoms. In the fifth Te+0.80- site, Te+0.80- is bonded in a 5-coordinate geometry to five Sm2+ atoms.
DOI: 10.17188/1682028
title: Materials Data on Li5Mn(Ni2O5)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: 10.17188/1682030
title: Materials Data on Ge3Pb5O12 by Materials Project

description: Pb5Ge3O12 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Pb+2.40+ sites. In the first Pb+2.40+ site, Pb+2.40+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.43 Å) and three longer (2.73 Å) Pb–O bond lengths. In the second Pb+2.40+ site, Pb+2.40+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.54 Å. Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.78 Å) and one longer (1.80 Å) Ge–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pb+2.40+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb+2.40+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Pb+2.40+ and one Ge4+ atom.
DOI: 10.17188/1682031
title: Materials Data on K2Ca2Si8O23 by Materials Project

description: K2Ca2Si8O23 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.75–3.28 Å. Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.63 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.63 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one Si atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one Si atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to one K and one O atom. The O–O bond length is 1.23 Å. In the seventh O site, O is bonded in an L-shaped geometry to one K and one Ca atom. In the eighth O site, O is bonded in a linear geometry to two equivalent Si atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the eleventh O site, O is bonded in a 1-coordinate geometry to one K, two equivalent Ca, and one Si atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms.
DOI: 10.17188/1682032
title: Materials Data on Pr(Ni2Sn)2 by Materials Project

description: Pr(Ni2Sn)2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to eight equivalent Ni and eight equivalent Sn atoms. All Pr–Ni bond lengths are 3.06 Å. All Pr–Sn bond lengths are 3.50 Å. Ni is bonded in a 10-coordinate geometry to two equivalent Pr, four equivalent Ni, and four equivalent Sn atoms. There are a spread of Ni–Ni bond distances ranging from 2.51–2.82 Å. There are a spread of Ni–Sn bond distances ranging from 2.55–2.66 Å. Sn is bonded in a 12-coordinate geometry to four equivalent Pr and eight equivalent Ni atoms.
DOI: 10.17188/1682033
title: Materials Data on Ba3RuF6 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: 10.17188/1682034
title: Materials Data on Cs3UF6 by Materials Project

description: Cs3UF6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to four equivalent F1- atoms. All Cs–F bond lengths are 2.99 Å. In the second Cs1+ site, Cs1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Cs–F bond lengths are 2.79 Å. U3+ is bonded in an octahedral geometry to six F1- atoms. There are four shorter (2.23 Å) and two longer (2.32 Å) U–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Cs1+ and one U3+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Cs1+ and one U3+ atom.
DOI: 10.17188/1682035
title: Materials Data on NiH20PtC4(NO3)4 by Materials Project

description: Pt(NH3)4NiH4(C2O5)2(H2O)2 crystallizes in the orthorhombic I222 space group. The structure is zero-dimensional and consists of four water molecules, two NiH4(C2O5)2 clusters, and two Pt(NH3)4 clusters. In each NiH4(C2O5)2 cluster, Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.07 Å) and two longer (2.08 Å) Ni–O bond lengths. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and one C4+ atom. In each Pt(NH3)4 cluster, Pt2- is bonded in a square co-planar geometry to four equivalent N3- atoms. All Pt–N bond lengths are 2.06 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Pt2- and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1682036
title: Materials Data on Er3(Al3Os)4 by Materials Project

description: Er3(OsAl3)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded in a 5-coordinate geometry to four equivalent Os and eleven Al atoms. All Er–Os bond lengths are 3.36 Å. There are a spread of Er–Al bond distances ranging from 2.96–3.22 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a body-centered cubic geometry to eight Al atoms. There are two shorter (2.38 Å) and six longer (2.59 Å) Os–Al bond lengths. In the second Os site, Os is bonded in a 12-coordinate geometry to four equivalent Er and eight Al atoms. There are four shorter (2.55 Å) and four longer (2.68 Å) Os–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Er and three equivalent Os atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Er and three Os atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Er and two equivalent Os atoms. In the fourth Al site, Al is bonded in a distorted linear geometry to three equivalent Er and two equivalent Os atoms.
DOI: 10.17188/1682037
title: Materials Data on ThMn3Ni2 by Materials Project

description: ThMn3Ni2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Th is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. All Th–Ni bond lengths are 2.90 Å. Mn is bonded in a 12-coordinate geometry to four equivalent Ni atoms. All Mn–Ni bond lengths are 2.53 Å. Ni is bonded in a 12-coordinate geometry to three equivalent Th and six equivalent Mn atoms.
DOI: 10.17188/1682038
title: Materials Data on FeH14C4NOF4 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: 10.17188/1682040
title: Materials Data on Li5V4O12F 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