cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1714667
title: Materials Data on LiMnRhO4 by Materials Project

description: LiMnRhO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six equivalent MnO6 octahedra and corners with six equivalent RhO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are two shorter (1.99 Å) and two longer (2.06 Å) Li–O bond lengths. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four equivalent RhO6 octahedra. There is two shorter (1.95 Å) and four longer (1.98 Å) Mn–O bond length. Rh4+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent RhO6 octahedra, and edges with four equivalent MnO6 octahedra. There are four shorter (2.05 Å) and two longer (2.07 Å) Rh–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Mn3+, and one Rh4+ atom. In the second O2- site, O2- is bonded to one Li1+, one Mn3+, and two equivalent Rh4+ atoms to form a mixture of distorted corner and edge-sharing OLiMnRh2 trigonal pyramids.
DOI: 10.17188/1714668
title: Materials Data on Tb2Si3Ge by Materials Project

description: Tb2GeSi3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Tb–Si bond distances ranging from 3.08–3.40 Å. In the second Tb4+ site, Tb4+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of Tb–Si bond distances ranging from 3.06–3.15 Å. Ge4+ is bonded in a trigonal planar geometry to three Si4- atoms. There are two shorter (2.45 Å) and one longer (2.55 Å) Ge–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six Tb4+, one Ge4+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.35 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six Tb4+ and three Si4- atoms. The Si–Si bond length is 2.40 Å. In the third Si4- site, Si4- is bonded in a 2-coordinate geometry to six Tb4+, two equivalent Ge4+, and one Si4- atom.
DOI: 10.17188/1714669
title: Materials Data on Nb2VW by Materials Project

description: Nb2VW crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Nb2VW ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to one V and one W atom. The Nb–V bond length is 2.27 Å. The Nb–W bond length is 2.27 Å. V is bonded in a linear geometry to two equivalent Nb atoms. W is bonded in a linear geometry to two equivalent Nb atoms.
DOI: 10.17188/1714670
title: Materials Data on Sr8Mn6Cu4S4O15 by Materials Project

description: Sr8Mn6Cu4S4O15 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.68–3.06 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to four equivalent S2- and four O2- atoms. There are a spread of Sr–S bond distances ranging from 3.17–3.20 Å. There are a spread of Sr–O bond distances ranging from 2.48–2.60 Å. There are two inequivalent Mn+2.83+ sites. In the first Mn+2.83+ site, Mn+2.83+ is bonded to five O2- atoms to form corner-sharing MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.97–2.05 Å. In the second Mn+2.83+ site, Mn+2.83+ is bonded to five O2- atoms to form corner-sharing MnO5 square pyramids. There is three shorter (1.92 Å) and two longer (1.98 Å) Mn–O bond length. There are two inequivalent Cu+1.25+ sites. In the first Cu+1.25+ site, Cu+1.25+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.41 Å. In the second Cu+1.25+ site, Cu+1.25+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.42 Å) Cu–S bond lengths. S2- is bonded in a 8-coordinate geometry to four equivalent Sr2+ and four Cu+1.25+ atoms. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+ and two Mn+2.83+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two equivalent Mn+2.83+ atoms. In the third O2- site, O2- is bonded in a distorted octahedral geometry to four Sr2+ and two equivalent Mn+2.83+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Mn+2.83+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Mn+2.83+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Mn+2.83+ atoms.
DOI: 10.17188/1714671
title: Materials Data on Sr(AuF6)2 by Materials Project

description: SrSr3(AuF6)8 crystallizes in the cubic P-43m space group. The structure is three-dimensional and consists of one strontium molecule and one Sr3(AuF6)8 framework. In the Sr3(AuF6)8 framework, Sr2+ is bonded to eight F1- atoms to form distorted SrF8 hexagonal bipyramids that share corners with eight AuF6 octahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are four shorter (2.65 Å) and four longer (2.66 Å) Sr–F bond lengths. There are two inequivalent Au5+ sites. In the first Au5+ site, Au5+ is bonded to six F1- atoms to form AuF6 octahedra that share corners with three equivalent SrF8 hexagonal bipyramids. There is three shorter (1.91 Å) and three longer (1.98 Å) Au–F bond length. In the second Au5+ site, Au5+ is bonded to six F1- atoms to form AuF6 octahedra that share corners with three equivalent SrF8 hexagonal bipyramids. There is three shorter (1.91 Å) and three longer (1.98 Å) Au–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Au5+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Au5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Au5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Au5+ atom.
DOI: 10.17188/1714672
title: Materials Data on Li2MnSi4O11 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: 10.17188/1714674
title: Materials Data on Er2(Ni5B3)3 by Materials Project

description: ErEr(Ni5B3)3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional and consists of eight erbium molecules and one Er(Ni5B3)3 framework. In the Er(Ni5B3)3 framework, Er3+ is bonded in a 2-coordinate geometry to six B3- atoms. There are a spread of Er–B bond distances ranging from 2.76–2.93 Å. There are ten inequivalent Ni+1.40+ sites. In the first Ni+1.40+ site, Ni+1.40+ is bonded in a distorted rectangular see-saw-like geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 1.97–2.15 Å. In the second Ni+1.40+ site, Ni+1.40+ is bonded in a 4-coordinate geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.01–2.34 Å. In the third Ni+1.40+ site, Ni+1.40+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Ni–B bond distances ranging from 2.07–2.15 Å. In the fourth Ni+1.40+ site, Ni+1.40+ is bonded in a 4-coordinate geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 1.98–2.13 Å. In the fifth Ni+1.40+ site, Ni+1.40+ is bonded in an octahedral geometry to six B3- atoms. There are two shorter (2.33 Å) and four longer (2.49 Å) Ni–B bond lengths. In the sixth Ni+1.40+ site, Ni+1.40+ is bonded in a square co-planar geometry to four B3- atoms. There are two shorter (2.01 Å) and two longer (2.14 Å) Ni–B bond lengths. In the seventh Ni+1.40+ site, Ni+1.40+ is bonded in a distorted T-shaped geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.05–2.56 Å. In the eighth Ni+1.40+ site, Ni+1.40+ is bonded in a see-saw-like geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.02–2.15 Å. In the ninth Ni+1.40+ site, Ni+1.40+ is bonded in a 4-coordinate geometry to four B3- atoms. There are two shorter (2.02 Å) and two longer (2.07 Å) Ni–B bond lengths. In the tenth Ni+1.40+ site, Ni+1.40+ is bonded in a distorted rectangular see-saw-like geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.14–2.23 Å. There are six inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to one Er3+, seven Ni+1.40+, and one B3- atom. The B–B bond length is 1.98 Å. In the second B3- site, B3- is bonded to seven Ni+1.40+ atoms to form distorted corner-sharing BNi7 pentagonal bipyramids. In the third B3- site, B3- is bonded in a 9-coordinate geometry to eight Ni+1.40+ and one B3- atom. The B–B bond length is 1.88 Å. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to eight Ni+1.40+ and one B3- atom. In the fifth B3- site, B3- is bonded in a 9-coordinate geometry to one Er3+, six Ni+1.40+, and one B3- atom. The B–B bond length is 1.70 Å. In the sixth B3- site, B3- is bonded in a 9-coordinate geometry to one Er3+, seven Ni+1.40+, and one B3- atom.
DOI: 10.17188/1714675
title: Materials Data on MnMoO5 by Materials Project

description: MoMnO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–57°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five equivalent MoO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.75–2.25 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Mn4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Mn4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Mn4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mn4+ atom.
DOI: 10.17188/1714676
title: Materials Data on ZnFe(SiO3)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: 10.17188/1714677
title: Materials Data on Am4Sb3 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: 10.17188/1714678
title: Materials Data on Sm(NiB)2 by Materials Project

description: Sm(NiB)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sm2+ is bonded in a 2-coordinate geometry to six equivalent B3- atoms. There are a spread of Sm–B bond distances ranging from 2.73–2.90 Å. Ni2+ is bonded in a 4-coordinate geometry to four equivalent B3- atoms. There are a spread of Ni–B bond distances ranging from 2.04–2.07 Å. B3- is bonded in a 8-coordinate geometry to three equivalent Sm2+, four equivalent Ni2+, and one B3- atom. The B–B bond length is 1.74 Å.
DOI: 10.17188/1714679
title: Materials Data on Ti5Mn7 by Materials Project

description: Ti5Mn7 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to seven Ti and nine equivalent Mn atoms. There are a spread of Ti–Ti bond distances ranging from 2.83–2.99 Å. There are six shorter (2.82 Å) and three longer (2.91 Å) Ti–Mn bond lengths. In the second Ti site, Ti is bonded in a 12-coordinate geometry to four Ti and twelve Mn atoms. All Ti–Ti bond lengths are 2.93 Å. There are three shorter (2.74 Å) and nine longer (2.81 Å) Ti–Mn bond lengths. In the third Ti site, Ti is bonded to six equivalent Ti and six equivalent Mn atoms to form TiTi6Mn6 cuboctahedra that share corners with twelve equivalent MnTi7Mn5 cuboctahedra, edges with six equivalent TiTi6Mn6 cuboctahedra, and faces with twenty MnTi6Mn6 cuboctahedra. All Ti–Mn bond lengths are 2.49 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to seven Ti and five Mn atoms to form distorted MnTi7Mn5 cuboctahedra that share corners with two equivalent TiTi6Mn6 cuboctahedra, corners with sixteen MnTi7Mn5 cuboctahedra, edges with six equivalent MnTi7Mn5 cuboctahedra, faces with three equivalent TiTi6Mn6 cuboctahedra, and faces with fifteen MnTi7Mn5 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.31–2.50 Å. In the second Mn site, Mn is bonded to six equivalent Ti and six equivalent Mn atoms to form MnTi6Mn6 cuboctahedra that share corners with twelve equivalent MnTi7Mn5 cuboctahedra, edges with six equivalent MnTi6Mn6 cuboctahedra, faces with two equivalent TiTi6Mn6 cuboctahedra, and faces with eighteen equivalent MnTi7Mn5 cuboctahedra.
DOI: 10.17188/1714680
title: Materials Data on Na3NiF6 by Materials Project

description: Na3NiF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve equivalent F1- atoms to form NaF12 cuboctahedra that share corners with twelve equivalent NaF12 cuboctahedra, faces with six equivalent NaF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent NiF6 octahedra. All Na–F bond lengths are 2.87 Å. In the second Na1+ site, Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent NiF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.17 Å. Ni3+ is bonded to six equivalent F1- atoms to form NiF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–F bond lengths are 1.88 Å. F1- is bonded in a distorted linear geometry to five Na1+ and one Ni3+ atom.
DOI: 10.17188/1714681
title: Materials Data on Ba4Co(ReO6)2 by Materials Project

description: Ba4Co(ReO6)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent CoO6 octahedra, and faces with four equivalent ReO6 octahedra. There are six shorter (2.87 Å) and six longer (2.90 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent ReO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with three equivalent ReO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Ba–O bond distances ranging from 2.91–3.01 Å. Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CoO6 octahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There is three shorter (1.85 Å) and three longer (1.97 Å) Re–O bond length. Co2+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Co–O bond lengths are 2.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Re7+, and one Co2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Re7+ atom.
DOI: 10.17188/1714682
title: Materials Data on CaFe2(AsO5)2 by Materials Project

description: CaFe2(AsO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca is bonded to six O atoms to form CaO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with six equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are two shorter (2.40 Å) and four longer (2.47 Å) Ca–O bond lengths. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four equivalent AsO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Fe–O bond distances ranging from 1.87–2.08 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent CaO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–66°. There are a spread of As–O bond distances ranging from 1.68–1.77 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Ca and one As atom. In the second O site, O is bonded in a trigonal planar geometry to one Ca, one Fe, and one As atom. In the third O site, O is bonded in a water-like geometry to two equivalent Fe atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Fe and one As atom.
DOI: 10.17188/1714683
title: Materials Data on NiP2(H7O6)2 by Materials Project

description: NiP2(H7O6)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two NiP2(H7O6)2 ribbons oriented in the (1, 0, 0) direction. Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 2.04–2.12 Å. P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are seven inequivalent H+0.86+ sites. In the first H+0.86+ site, H+0.86+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the second H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H+0.86+ site, H+0.86+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.67 Å) H–O bond length. In the fourth H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H+0.86+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H+0.86+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H+0.86+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ni2+ and two H+0.86+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H+0.86+ atoms.
DOI: 10.17188/1714685
title: Materials Data on AsPtS by Materials Project

description: PtAsS crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Pt5+ is bonded to three equivalent As3- and three equivalent S2- atoms to form PtAs3S3 octahedra that share corners with twelve equivalent PtAs3S3 octahedra, corners with three equivalent AsPt3S tetrahedra, and corners with three equivalent SAsPt3 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. All Pt–As bond lengths are 2.51 Å. All Pt–S bond lengths are 2.54 Å. As3- is bonded to three equivalent Pt5+ and one S2- atom to form distorted AsPt3S tetrahedra that share corners with three equivalent PtAs3S3 octahedra, corners with six equivalent AsPt3S tetrahedra, and corners with nine equivalent SAsPt3 tetrahedra. The corner-sharing octahedral tilt angles are 76°. The As–S bond length is 2.34 Å. S2- is bonded to three equivalent Pt5+ and one As3- atom to form SAsPt3 tetrahedra that share corners with three equivalent PtAs3S3 octahedra, corners with six equivalent SAsPt3 tetrahedra, and corners with nine equivalent AsPt3S tetrahedra. The corner-sharing octahedral tilt angles are 78°.
DOI: 10.17188/1714686
title: Materials Data on Na5LiMn2P2(CO7)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: 10.17188/1714687
title: Materials Data on ThTi3 by Materials Project

description: ThTi3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Th is bonded in a distorted body-centered cubic geometry to fourteen Ti atoms. There are eight shorter (2.97 Å) and six longer (3.42 Å) Th–Ti bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted body-centered cubic geometry to four equivalent Th and four equivalent Ti atoms. All Ti–Ti bond lengths are 2.97 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to six equivalent Th and eight equivalent Ti atoms.