cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1718542
title: Materials Data on KBa3(BiO3)4 by Materials Project

description: KBa3(BiO3)4 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of K–O bond distances ranging from 2.88–3.37 Å. There are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.87–3.38 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.40 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.86–3.39 Å. There are two inequivalent Bi+4.25+ sites. In the first Bi+4.25+ site, Bi+4.25+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Bi–O bond distances ranging from 2.18–2.25 Å. In the second Bi+4.25+ site, Bi+4.25+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Bi–O bond distances ranging from 2.16–2.22 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and two equivalent Bi+4.25+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Ba2+, and two equivalent Bi+4.25+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Ba2+, and two equivalent Bi+4.25+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and two equivalent Bi+4.25+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, three Ba2+, and two Bi+4.25+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to one K1+, three Ba2+, and two Bi+4.25+ atoms.
DOI: 10.17188/1718543
title: Materials Data on CaMn2O4 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: 10.17188/1718544
title: Materials Data on UMo by Materials Project

description: U(Mo) crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U is bonded in a 1-coordinate geometry to five equivalent Mo atoms. There are a spread of U–Mo bond distances ranging from 2.50–3.01 Å. Mo is bonded in a 1-coordinate geometry to five equivalent U atoms.
DOI: 10.17188/1718547
title: Materials Data on Cs2ZnBr4 by Materials Project

description: Cs2ZnBr4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.81–4.09 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.62–4.13 Å. Zn2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Zn–Br bond distances ranging from 2.43–2.45 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to four Cs1+ and one Zn2+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to four Cs1+ and one Zn2+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to four Cs1+ and one Zn2+ atom.
DOI: 10.17188/1718548
title: Materials Data on O2 by Materials Project

description: O2 crystallizes in the tetragonal P4_12_12 space group. The structure is zero-dimensional and consists of four trioxidane molecules. there are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.29 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms.
DOI: 10.17188/1718550
title: Materials Data on Na4TiP2O9 by Materials Project

description: Na4TiO(PO4)2 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.46 Å) and four longer (2.91 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.89 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.21–2.52 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There is two shorter (1.91 Å) and four longer (2.00 Å) Ti–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There is two shorter (1.53 Å) and two longer (1.58 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Na1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Na1+ and one P5+ atom.
DOI: 10.17188/1718551
title: Materials Data on PrH2C2Cl2O9 by Materials Project

description: (PrC2H2O9Cl)2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrochloric acid molecules and one PrC2H2O9Cl framework. In the PrC2H2O9Cl framework, Pr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.93 Å. There are two inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Pr and one Cl atom. The O–Cl bond length is 1.48 Å. In the second O site, O is bonded in a distorted water-like geometry to one Pr and two H atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one Cl atom. The O–Cl bond length is 1.46 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one Pr and one C atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and one C atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and one C atom. In the seventh O site, O is bonded in a distorted linear geometry to one Pr and one Cl atom. The O–Cl bond length is 1.45 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to one Pr and one C atom. In the ninth O site, O is bonded in a single-bond geometry to one Pr and one Cl atom. The O–Cl bond length is 1.46 Å. Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1718552
title: Materials Data on TmFe4B by Materials Project

description: TmFe4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 6-coordinate geometry to six equivalent Fe atoms. All Tm–Fe bond lengths are 2.90 Å. In the second Tm site, Tm is bonded in a 12-coordinate geometry to twelve equivalent Fe and six equivalent B atoms. All Tm–Fe bond lengths are 2.93 Å. All Tm–B bond lengths are 2.90 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Tm and six equivalent Fe atoms. All Fe–Fe bond lengths are 2.48 Å. In the second Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Tm, two equivalent Fe, and two equivalent B atoms. Both Fe–B bond lengths are 2.09 Å. B is bonded in a 6-coordinate geometry to three equivalent Tm and six equivalent Fe atoms.
DOI: 10.17188/1718554
title: Materials Data on ZrUB24 by Materials Project

description: UZrB24 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U4+ is bonded in a 12-coordinate geometry to twenty-four B+0.25- atoms. There are twelve shorter (2.75 Å) and twelve longer (2.76 Å) U–B bond lengths. Zr2+ is bonded in a 12-coordinate geometry to twenty-four B+0.25- atoms. All Zr–B bond lengths are 2.76 Å. There are three inequivalent B+0.25- sites. In the first B+0.25- site, B+0.25- is bonded in a 7-coordinate geometry to one U4+, one Zr2+, and five B+0.25- atoms. There are a spread of B–B bond distances ranging from 1.70–1.79 Å. In the second B+0.25- site, B+0.25- is bonded in a 7-coordinate geometry to two equivalent Zr2+ and five B+0.25- atoms. There is one shorter (1.67 Å) and two longer (1.79 Å) B–B bond length. In the third B+0.25- site, B+0.25- is bonded in a 7-coordinate geometry to two equivalent U4+ and five B+0.25- atoms. There is one shorter (1.68 Å) and two longer (1.79 Å) B–B bond length.
DOI: 10.17188/1718555
title: Materials Data on LiCr(PO3)4 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: 10.17188/1718557
title: Materials Data on K2TmAuCl6 by Materials Project

description: K2TmAuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent TmCl6 octahedra, and faces with four equivalent AuCl6 octahedra. All K–Cl bond lengths are 3.77 Å. Tm3+ is bonded to six equivalent Cl1- atoms to form TmCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tm–Cl bond lengths are 2.59 Å. Au1+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent TmCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.74 Å. Cl1- is bonded in a 6-coordinate geometry to four equivalent K1+, one Tm3+, and one Au1+ atom.
DOI: 10.17188/1718558
title: Materials Data on AlVCo by Materials Project

description: VCoAl is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to six Co and six Al atoms. There are a spread of V–Co bond distances ranging from 2.25–2.40 Å. There are a spread of V–Al bond distances ranging from 2.74–2.83 Å. In the second V site, V is bonded in a 12-coordinate geometry to four V, two equivalent Co, and six Al atoms. There are a spread of V–V bond distances ranging from 2.29–2.52 Å. Both V–Co bond lengths are 2.48 Å. There are a spread of V–Al bond distances ranging from 2.81–2.93 Å. In the third V site, V is bonded in a 12-coordinate geometry to four V, two equivalent Co, and six Al atoms. There are one shorter (2.28 Å) and one longer (2.36 Å) V–V bond lengths. Both V–Co bond lengths are 2.47 Å. There are a spread of V–Al bond distances ranging from 2.82–2.93 Å. In the fourth V site, V is bonded in a 12-coordinate geometry to four V, two equivalent Co, and six Al atoms. Both V–Co bond lengths are 2.48 Å. There are two shorter (2.88 Å) and four longer (2.95 Å) V–Al bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded to four V, two Co, and six Al atoms to form distorted CoAl6V4Co2 cuboctahedra that share corners with four CoAl6V2Co4 cuboctahedra, edges with six equivalent CoAl6V4Co2 cuboctahedra, and faces with eight CoAl6V4Co2 cuboctahedra. There are one shorter (2.47 Å) and one longer (2.48 Å) Co–Co bond lengths. There are a spread of Co–Al bond distances ranging from 2.65–2.82 Å. In the second Co site, Co is bonded to two equivalent V, four Co, and six Al atoms to form distorted CoAl6V2Co4 cuboctahedra that share corners with eight CoAl6V4Co2 cuboctahedra, edges with two equivalent CoAl6V2Co4 cuboctahedra, and faces with ten CoAl6V4Co2 cuboctahedra. There are one shorter (2.37 Å) and one longer (2.51 Å) Co–Co bond lengths. There are a spread of Co–Al bond distances ranging from 2.63–2.82 Å. In the third Co site, Co is bonded to two equivalent V, four Co, and six Al atoms to form distorted CoAl6V2Co4 cuboctahedra that share corners with eight CoAl6V4Co2 cuboctahedra, edges with two equivalent CoAl6V2Co4 cuboctahedra, and faces with ten CoAl6V4Co2 cuboctahedra. There are a spread of Co–Al bond distances ranging from 2.64–2.83 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 7-coordinate geometry to five V, seven Co, and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.81–2.93 Å. In the second Al site, Al is bonded in a 5-coordinate geometry to seven V, five Co, and three equivalent Al atoms.
DOI: 10.17188/1718559
title: Materials Data on PrBiPd by Materials Project

description: PrPdBi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Pr is bonded to four equivalent Pd and six equivalent Bi atoms to form a mixture of distorted corner and face-sharing PrBi6Pd4 tetrahedra. All Pr–Pd bond lengths are 2.99 Å. All Pr–Bi bond lengths are 3.45 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Pr and four equivalent Bi atoms. All Pd–Bi bond lengths are 2.99 Å. Bi is bonded in a 10-coordinate geometry to six equivalent Pr and four equivalent Pd atoms.
DOI: 10.17188/1718560
title: Materials Data on Na2MnO2 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: 10.17188/1718561
title: Materials Data on LiFeF4 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: 10.17188/1718562
title: Materials Data on AlO3 by Materials Project

description: AlO3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one AlO3 sheet oriented in the (1, 0, -1) direction. Al is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Al–O bond distances ranging from 1.82–2.05 Å. There are three inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Al atoms. In the second O site, O is bonded in a water-like geometry to two equivalent Al atoms. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one O atom. The O–O bond length is 1.41 Å.
DOI: 10.17188/1718563
title: Materials Data on Te by Materials Project

description: Te is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic P2_12_12 space group. The structure is one-dimensional and consists of two Te ribbons oriented in the (1, 0, 0) direction. Te is bonded in a T-shaped geometry to three equivalent Te atoms. There are one shorter (2.81 Å) and two longer (3.11 Å) Te–Te bond lengths.
DOI: 10.17188/1718564
title: Materials Data on Nd3Si6N11 by Materials Project

description: Nd3Si6N11 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Nd–N bond distances ranging from 2.47–2.89 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are four shorter (2.60 Å) and four longer (2.62 Å) Nd–N bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.77 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.78 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Nd3+ and three Si4+ atoms. In the second N3- site, N3- is bonded to two Nd3+ and two equivalent Si4+ atoms to form a mixture of distorted edge and corner-sharing NNd2Si2 trigonal pyramids. In the third N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Nd3+ and two equivalent Si4+ atoms. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to three Nd3+ and two Si4+ atoms.
DOI: 10.17188/1718566
title: Materials Data on Cr3FeO6 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: 10.17188/1718568
title: Materials Data on SrTiCu4P4O17 by Materials Project

description: SrTiCu4P4O17 crystallizes in the tetragonal P42_12 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.64 Å) and four longer (2.92 Å) Sr–O bond lengths. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with four equivalent CuO5 square pyramids and corners with four equivalent PO4 tetrahedra. There is one shorter (1.71 Å) and four longer (1.97 Å) Ti–O bond length. Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with four equivalent PO4 tetrahedra, a cornercorner with one TiO5 trigonal bipyramid, and edges with two equivalent CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.60 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO5 square pyramids and a cornercorner with one TiO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and four equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cu2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Cu2+, and one P5+ atom.
DOI: 10.17188/1718570
title: Materials Data on MgSi by Materials Project

description: MgSi crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to two Si atoms. There are one shorter (2.42 Å) and one longer (3.19 Å) Mg–Si bond lengths. In the second Mg site, Mg is bonded in a 3-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.37–2.90 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to two Si atoms. There are one shorter (2.48 Å) and one longer (3.17 Å) Mg–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to four Mg and two equivalent Si atoms. There are one shorter (2.25 Å) and one longer (2.69 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 2-coordinate geometry to three Mg and three Si atoms. The Si–Si bond length is 2.75 Å. In the third Si site, Si is bonded in a 2-coordinate geometry to two Mg atoms.
DOI: 10.17188/1718571
title: Materials Data on CaHg3 by Materials Project

description: CaHg3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca is bonded to twelve Hg atoms to form a mixture of face and corner-sharing CaHg12 cuboctahedra. There are a spread of Ca–Hg bond distances ranging from 3.26–3.42 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 4-coordinate geometry to four equivalent Ca atoms. In the second Hg site, Hg is bonded in a distorted see-saw-like geometry to four equivalent Ca atoms.
DOI: 10.17188/1718572
title: Materials Data on MnSbO4 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: 10.17188/1718573
title: Materials Data on U2InIr2 by Materials Project

description: U2Ir2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. U is bonded in a 6-coordinate geometry to six equivalent Ir and four equivalent In atoms. There are two shorter (2.78 Å) and four longer (2.93 Å) U–Ir bond lengths. All U–In bond lengths are 3.37 Å. Ir is bonded in a 8-coordinate geometry to six equivalent U and two equivalent In atoms. Both Ir–In bond lengths are 3.00 Å. In is bonded in a 12-coordinate geometry to eight equivalent U and four equivalent Ir atoms.
DOI: 10.17188/1718574
title: Materials Data on Li3Fe3(PO4)4 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