cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1680833
title: Materials Data on Ga3GePt8 by Materials Project

description: Pt8Ga3Ge crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Pt+1.50- sites. In the first Pt+1.50- site, Pt+1.50- is bonded in a 4-coordinate geometry to three Ga+2.67+ and two equivalent Ge4+ atoms. There are one shorter (2.62 Å) and two longer (2.66 Å) Pt–Ga bond lengths. There are one shorter (2.53 Å) and one longer (3.08 Å) Pt–Ge bond lengths. In the second Pt+1.50- site, Pt+1.50- is bonded in a 4-coordinate geometry to four Ga+2.67+ and one Ge4+ atom. There are a spread of Pt–Ga bond distances ranging from 2.57–3.03 Å. The Pt–Ge bond length is 2.59 Å. In the third Pt+1.50- site, Pt+1.50- is bonded in a 4-coordinate geometry to three Ga+2.67+ and two equivalent Ge4+ atoms. There are a spread of Pt–Ga bond distances ranging from 2.56–3.06 Å. Both Pt–Ge bond lengths are 2.62 Å. In the fourth Pt+1.50- site, Pt+1.50- is bonded in a 4-coordinate geometry to five Ga+2.67+ atoms. There are a spread of Pt–Ga bond distances ranging from 2.57–3.04 Å. In the fifth Pt+1.50- site, Pt+1.50- is bonded in a 5-coordinate geometry to five Ga+2.67+ atoms. There are a spread of Pt–Ga bond distances ranging from 2.59–2.92 Å. In the sixth Pt+1.50- site, Pt+1.50- is bonded in a 3-coordinate geometry to four Ga+2.67+ and one Ge4+ atom. There are two shorter (2.60 Å) and two longer (2.95 Å) Pt–Ga bond lengths. The Pt–Ge bond length is 2.59 Å. In the seventh Pt+1.50- site, Pt+1.50- is bonded in a 3-coordinate geometry to three Ga+2.67+ and two equivalent Ge4+ atoms. There are two shorter (2.58 Å) and one longer (2.59 Å) Pt–Ga bond lengths. Both Pt–Ge bond lengths are 2.97 Å. In the eighth Pt+1.50- site, Pt+1.50- is bonded in a 3-coordinate geometry to three Ga+2.67+ and two equivalent Ge4+ atoms. There are one shorter (2.61 Å) and two longer (2.98 Å) Pt–Ga bond lengths. Both Pt–Ge bond lengths are 2.58 Å. There are three inequivalent Ga+2.67+ sites. In the first Ga+2.67+ site, Ga+2.67+ is bonded in a 10-coordinate geometry to ten Pt+1.50- atoms. In the second Ga+2.67+ site, Ga+2.67+ is bonded in a 10-coordinate geometry to ten Pt+1.50- atoms. In the third Ga+2.67+ site, Ga+2.67+ is bonded in a 10-coordinate geometry to ten Pt+1.50- atoms. Ge4+ is bonded in a 10-coordinate geometry to ten Pt+1.50- atoms.
DOI: 10.17188/1680834
title: Materials Data on Ni2Hg2SF6 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: 10.17188/1680835
title: Materials Data on Ca3(SiO5)2 by Materials Project

description: Ca3(SiO5)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.72 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.39 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.90 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded to three Ca and one Si atom to form distorted corner-sharing OCa3Si tetrahedra. In the second O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. The O–O bond length is 1.24 Å. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one O atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ca and one Si atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two Ca and one Si atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Ca and one Si atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one Si atom. In the ninth O site, O is bonded to three Ca and one Si atom to form distorted corner-sharing OCa3Si tetrahedra. In the tenth O site, O is bonded in a 1-coordinate geometry to two Ca and one Si atom.
DOI: 10.17188/1680836
title: Materials Data on AlFeO3 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: 10.17188/1680837
title: Materials Data on MgAg2(PS3)2 by Materials Project

description: MgAg2(PS3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg2+ is bonded to six S2- atoms to form distorted MgS6 octahedra that share corners with eight equivalent AgS4 trigonal pyramids. There are four shorter (2.60 Å) and two longer (2.68 Å) Mg–S bond lengths. Ag1+ is bonded to four S2- atoms to form AgS4 trigonal pyramids that share corners with four equivalent MgS6 octahedra and an edgeedge with one AgS4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 47–70°. There are a spread of Ag–S bond distances ranging from 2.51–3.00 Å. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.05 Å) and one longer (2.06 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Mg2+, one Ag1+, and one P4+ atom. In the second S2- site, S2- is bonded to one Mg2+, two equivalent Ag1+, and one P4+ atom to form a mixture of distorted corner and edge-sharing SMgAg2P tetrahedra. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Mg2+, one Ag1+, and one P4+ atom.
DOI: 10.17188/1680838
title: Materials Data on LiCo2P3O10 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: 10.17188/1680839
title: Materials Data on Li2Co12P7 by Materials Project

description: Li2Co12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent P3- atoms to form distorted LiP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, corners with six equivalent CoP5 trigonal bipyramids, edges with twelve CoP4 tetrahedra, and faces with two equivalent LiP6 pentagonal pyramids. All Li–P bond lengths are 2.75 Å. In the second Li1+ site, Li1+ is bonded to six equivalent P3- atoms to form distorted LiP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, corners with six equivalent CoP5 trigonal bipyramids, edges with nine CoP4 tetrahedra, edges with three equivalent CoP5 trigonal bipyramids, and faces with two equivalent LiP6 pentagonal pyramids. All Li–P bond lengths are 2.73 Å. There are four inequivalent Co+1.58+ sites. In the first Co+1.58+ site, Co+1.58+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent LiP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, corners with two equivalent CoP5 trigonal bipyramids, edges with three LiP6 pentagonal pyramids, edges with three CoP4 tetrahedra, and edges with two equivalent CoP5 trigonal bipyramids. There are a spread of Co–P bond distances ranging from 2.17–2.28 Å. In the second Co+1.58+ site, Co+1.58+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with four LiP6 pentagonal pyramids, corners with ten CoP4 tetrahedra, corners with two equivalent CoP5 trigonal bipyramids, an edgeedge with one LiP6 pentagonal pyramid, edges with three CoP4 tetrahedra, and edges with four equivalent CoP5 trigonal bipyramids. There are a spread of Co–P bond distances ranging from 2.14–2.22 Å. In the third Co+1.58+ site, Co+1.58+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent LiP6 pentagonal pyramids, corners with ten CoP4 tetrahedra, corners with four equivalent CoP5 trigonal bipyramids, edges with three LiP6 pentagonal pyramids, edges with four CoP4 tetrahedra, and an edgeedge with one CoP5 trigonal bipyramid. There are a spread of Co–P bond distances ranging from 2.18–2.26 Å. In the fourth Co+1.58+ site, Co+1.58+ is bonded to five P3- atoms to form distorted CoP5 trigonal bipyramids that share corners with four LiP6 pentagonal pyramids, corners with eight CoP4 tetrahedra, corners with four equivalent CoP5 trigonal bipyramids, an edgeedge with one LiP6 pentagonal pyramid, edges with seven CoP4 tetrahedra, and edges with four equivalent CoP5 trigonal bipyramids. There are a spread of Co–P bond distances ranging from 2.24–2.49 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Li1+ and seven Co+1.58+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Li1+ and seven Co+1.58+ atoms. In the third P3- site, P3- is bonded in a 3-coordinate geometry to nine Co+1.58+ atoms.
DOI: 10.17188/1680841
title: Materials Data on InO by Materials Project

description: InO is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. In2+ is bonded to four equivalent O2- atoms to form corner-sharing InO4 tetrahedra. All In–O bond lengths are 2.27 Å. O2- is bonded to four equivalent In2+ atoms to form corner-sharing OIn4 tetrahedra.
DOI: 10.17188/1680842
title: Materials Data on NdTc3 by Materials Project

description: NdTc3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nd3+ is bonded in a 12-coordinate geometry to twelve equivalent Tc1- atoms. There are six shorter (3.15 Å) and six longer (3.39 Å) Nd–Tc bond lengths. Tc1- is bonded in a 10-coordinate geometry to four equivalent Nd3+ and six equivalent Tc1- atoms. There are four shorter (2.59 Å) and two longer (2.65 Å) Tc–Tc bond lengths.
DOI: 10.17188/1680844
title: Materials Data on NaAl(PS3)2 by Materials Project

description: NaAl(PS3)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent AlS6 octahedra and edges with two equivalent AlS6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Na–S bond distances ranging from 2.94–2.96 Å. Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with two equivalent NaS6 octahedra and edges with two equivalent NaS6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Al–S bond distances ranging from 2.41–2.48 Å. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.03 Å) and one longer (2.06 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Al3+, and one P4+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to one Na1+, one Al3+, and one P4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one P4+ atom.
DOI: 10.17188/1680845
title: Materials Data on SrMg3 by Materials Project

description: SrMg3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 8-coordinate geometry to fourteen Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.33–3.94 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to fourteen Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.33–3.94 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to six Sr and eight equivalent Mg atoms. All Mg–Mg bond lengths are 3.33 Å. In the second Mg site, Mg is bonded in a distorted body-centered cubic geometry to four Sr and four Mg atoms. Both Mg–Mg bond lengths are 3.33 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to six Sr and eight equivalent Mg atoms.
DOI: 10.17188/1680846
title: Materials Data on Li4Cr3NiO8 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: 10.17188/1680847
title: Materials Data on Sc2MnB2Ir5 by Materials Project

description: Sc2MnIr5B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to ten Ir and three equivalent B atoms. There are a spread of Sc–Ir bond distances ranging from 2.80–2.96 Å. There are one shorter (2.65 Å) and two longer (2.88 Å) Sc–B bond lengths. Mn is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Mn–Ir bond lengths are 2.64 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Sc, two equivalent Mn, and two equivalent B atoms. Both Ir–B bond lengths are 2.20 Å. In the second Ir site, Ir is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent B atoms. All Ir–B bond lengths are 2.27 Å. B is bonded in a 9-coordinate geometry to three equivalent Sc and six Ir atoms.
DOI: 10.17188/1680848
title: Materials Data on K10Mn4Sn4S17 by Materials Project

description: K10Mn4Sn4S17 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.59–3.64 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.26–3.74 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.06–3.52 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (3.12 Å) and three longer (3.41 Å) K–S bond lengths. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with three equivalent MnS4 tetrahedra and corners with three equivalent SnS4 tetrahedra. There are one shorter (2.40 Å) and three longer (2.41 Å) Mn–S bond lengths. In the second Mn2+ site, Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with three MnS4 tetrahedra and corners with three SnS4 tetrahedra. All Mn–S bond lengths are 2.40 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with three equivalent MnS4 tetrahedra. There are one shorter (2.36 Å) and three longer (2.45 Å) Sn–S bond lengths. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with three MnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.38–2.45 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four K1+, one Mn2+, and one Sn4+ atom. In the second S2- site, S2- is bonded to four Mn2+ atoms to form corner-sharing SMn4 tetrahedra. The corner-sharing octahedral tilt angles are 70°. In the third S2- site, S2- is bonded to three equivalent K1+ and one Sn4+ atom to form corner-sharing SK3Sn tetrahedra. The corner-sharing octahedral tilt angles are 73°. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to five K1+ and one Sn4+ atom. In the fifth S2- site, S2- is bonded to four K1+, one Mn2+, and one Sn4+ atom to form distorted SK4MnSn octahedra that share corners with five equivalent SK4MnSn octahedra, corners with two SMn4 tetrahedra, an edgeedge with one SK4MnSn octahedra, and a faceface with one SK4MnSn octahedra. The corner-sharing octahedra tilt angles range from 1–66°. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to four K1+, one Mn2+, and one Sn4+ atom.
DOI: 10.17188/1680849
title: Materials Data on B4Mo by Materials Project

description: MoB4 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to twelve equivalent B+1.50- atoms to form a mixture of edge and face-sharing MoB12 cuboctahedra. All Mo–B bond lengths are 2.34 Å. In the second Mo6+ site, Mo6+ is bonded to twelve equivalent B+1.50- atoms to form edge-sharing MoB12 cuboctahedra. All Mo–B bond lengths are 2.18 Å. B+1.50- is bonded in a 7-coordinate geometry to three Mo6+ and four equivalent B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.77–2.22 Å.
DOI: 10.17188/1680850
title: Materials Data on U by Materials Project

description: U crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are five inequivalent U sites. In the first U site, U is bonded to eight U atoms to form a mixture of distorted edge and corner-sharing UU8 hexagonal bipyramids. There are a spread of U–U bond distances ranging from 2.53–3.29 Å. In the second U site, U is bonded to eight U atoms to form a mixture of distorted edge and corner-sharing UU8 hexagonal bipyramids. There are a spread of U–U bond distances ranging from 2.54–3.29 Å. In the third U site, U is bonded to eight U atoms to form a mixture of edge and corner-sharing UU8 hexagonal bipyramids. There are a spread of U–U bond distances ranging from 2.56–3.26 Å. In the fourth U site, U is bonded to eight U atoms to form a mixture of edge and corner-sharing UU8 hexagonal bipyramids. There are a spread of U–U bond distances ranging from 2.87–2.95 Å. In the fifth U site, U is bonded to eight U atoms to form a mixture of edge and corner-sharing UU8 hexagonal bipyramids. There are a spread of U–U bond distances ranging from 2.57–3.25 Å.
DOI: 10.17188/1680851
title: Materials Data on U(SiO)2 by Materials Project

description: U(SiO)2 crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of eight U(SiO)2 clusters. U4+ is bonded in a linear geometry to two equivalent O2- atoms. Both U–O bond lengths are 2.04 Å. Si is bonded in a single-bond geometry to one O2- atom. The Si–O bond length is 1.70 Å. O2- is bonded in a bent 150 degrees geometry to one U4+ and one Si atom.
DOI: 10.17188/1680853
title: Materials Data on Co(MoS2)2 by Materials Project

description: CoMo2S4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six CoS6 octahedra, edges with six MoS6 octahedra, and a faceface with one CoS6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Mo–S bond distances ranging from 2.37–2.60 Å. In the second Mo3+ site, Mo3+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six CoS6 octahedra, edges with six MoS6 octahedra, and a faceface with one CoS6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Mo–S bond distances ranging from 2.37–2.59 Å. In the third Mo3+ site, Mo3+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six CoS6 octahedra, edges with six MoS6 octahedra, and a faceface with one CoS6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Mo–S bond distances ranging from 2.37–2.60 Å. In the fourth Mo3+ site, Mo3+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six CoS6 octahedra, edges with six MoS6 octahedra, and a faceface with one CoS6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Mo–S bond distances ranging from 2.35–2.62 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with twelve MoS6 octahedra, edges with two equivalent CoS6 octahedra, and faces with two MoS6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Co–S bond distances ranging from 2.31–2.37 Å. In the second Co2+ site, Co2+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with twelve MoS6 octahedra, edges with two equivalent CoS6 octahedra, and faces with two MoS6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Co–S bond distances ranging from 2.30–2.38 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Mo3+ and two Co2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Mo3+ and two Co2+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Mo3+ and one Co2+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo3+ and one Co2+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo3+ and one Co2+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo3+ and one Co2+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to three Mo3+ and two Co2+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to three Mo3+ and two Co2+ atoms.
DOI: 10.17188/1680854
title: Materials Data on CoSn(OF)6 by Materials Project

description: CoO6SnF6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two cobalt;hexahydrate molecules and two tetrafluorostannane;dihydrofluoride molecules.
DOI: 10.17188/1680855
title: Materials Data on UTiO3 by Materials Project

description: UTiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. U4+ is bonded to twelve equivalent O2- atoms to form UO12 cuboctahedra that share corners with twelve equivalent UO12 cuboctahedra, faces with six equivalent UO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. All U–O bond lengths are 2.77 Å. Ti2+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent UO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.96 Å. O2- is bonded in a distorted linear geometry to four equivalent U4+ and two equivalent Ti2+ atoms.
DOI: 10.17188/1680856
title: Materials Data on Mn3Si(O2F)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