cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1749596
title: Materials Data on Ce2Fe12Co5N3 by Materials Project

description: Ce2Fe12Co5N3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce is bonded in a trigonal planar geometry to four Co and three equivalent N atoms. There are one shorter (3.16 Å) and three longer (3.34 Å) Ce–Co bond lengths. All Ce–N bond lengths are 2.49 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to four Co and one N atom. There are two shorter (2.45 Å) and two longer (2.69 Å) Fe–Co bond lengths. The Fe–N bond length is 1.89 Å. In the second Fe site, Fe is bonded in a single-bond geometry to three Co and one N atom. There are two shorter (2.44 Å) and one longer (2.62 Å) Fe–Co bond lengths. The Fe–N bond length is 1.93 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Ce, eight Fe, and two equivalent Co atoms to form distorted CoCe2Fe8Co2 cuboctahedra that share corners with four equivalent CoCe2Fe8Co2 cuboctahedra, corners with two equivalent NCe2Fe4 octahedra, faces with four equivalent CoCe2Fe8Co2 cuboctahedra, and faces with four equivalent NCe2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. Both Co–Co bond lengths are 2.65 Å. In the second Co site, Co is bonded in a 1-coordinate geometry to one Ce, nine Fe, and four Co atoms. The Co–Co bond length is 2.35 Å. N is bonded to two equivalent Ce and four Fe atoms to form NCe2Fe4 octahedra that share corners with two equivalent CoCe2Fe8Co2 cuboctahedra, corners with four equivalent NCe2Fe4 octahedra, and faces with four equivalent CoCe2Fe8Co2 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.
DOI: 10.17188/1749597
title: Materials Data on NaDy3 by Materials Project

description: NaDy3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a distorted body-centered cubic geometry to fourteen Dy atoms. There are eight shorter (3.45 Å) and six longer (3.98 Å) Na–Dy bond lengths. There are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a distorted body-centered cubic geometry to four equivalent Na and four equivalent Dy atoms. All Dy–Dy bond lengths are 3.45 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to six equivalent Na and eight equivalent Dy atoms.
DOI: 10.17188/1749598
title: Materials Data on Fe2OF3 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: 10.17188/1749599
title: Materials Data on Ti3Nb3Sn2 by Materials Project

description: Ti3Nb3Sn2 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Ti is bonded in a 6-coordinate geometry to two equivalent Nb and four equivalent Sn atoms. Both Ti–Nb bond lengths are 2.65 Å. There are two shorter (2.94 Å) and two longer (2.97 Å) Ti–Sn bond lengths. Nb is bonded in a 6-coordinate geometry to two equivalent Ti and four equivalent Sn atoms. There are two shorter (2.96 Å) and two longer (2.97 Å) Nb–Sn bond lengths. Sn is bonded to six equivalent Ti and six equivalent Nb atoms to form a mixture of edge and face-sharing SnTi6Nb6 cuboctahedra.
DOI: 10.17188/1749601
title: Materials Data on NaLiNiPO4F by Materials Project

description: NaLiNiPO4F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to five O2- and two equivalent F1- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.66 Å. There are one shorter (2.45 Å) and one longer (2.61 Å) Na–F bond lengths. Li1+ is bonded to three O2- and two equivalent F1- atoms to form distorted LiO3F2 tetrahedra that share corners with two equivalent NiO4F2 octahedra, corners with two equivalent LiO3F2 tetrahedra, corners with three equivalent PO4 tetrahedra, and edges with two equivalent NiO4F2 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Li–O bond distances ranging from 1.99–2.05 Å. There are one shorter (1.92 Å) and one longer (2.70 Å) Li–F bond lengths. Ni2+ is bonded to four O2- and two equivalent F1- atoms to form NiO4F2 octahedra that share corners with two equivalent LiO3F2 tetrahedra, corners with four equivalent PO4 tetrahedra, edges with two equivalent NiO4F2 octahedra, and edges with two equivalent LiO3F2 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.05–2.08 Å. There are one shorter (2.07 Å) and one longer (2.09 Å) Ni–F bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent NiO4F2 octahedra and corners with three equivalent LiO3F2 tetrahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Na1+, one Li1+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ni2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Na1+, one Li1+, one Ni2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Ni2+, and one P5+ atom. F1- is bonded in a 1-coordinate geometry to two equivalent Na1+, two equivalent Li1+, and two equivalent Ni2+ atoms.
DOI: 10.17188/1749602
title: Materials Data on TiMoAs2 by Materials Project

description: TiMoAs2 is T-50 Boron-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ti4+ is bonded to six As3- atoms to form distorted TiAs6 pentagonal pyramids that share corners with eight equivalent MoAs6 octahedra, corners with four equivalent TiAs6 pentagonal pyramids, edges with four equivalent MoAs6 octahedra, edges with two equivalent TiAs6 pentagonal pyramids, and faces with two equivalent TiAs6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Ti–As bond distances ranging from 2.51–2.78 Å. Mo2+ is bonded to six As3- atoms to form distorted MoAs6 octahedra that share corners with four equivalent MoAs6 octahedra, corners with eight equivalent TiAs6 pentagonal pyramids, edges with two equivalent MoAs6 octahedra, edges with four equivalent TiAs6 pentagonal pyramids, and faces with two equivalent MoAs6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mo–As bond distances ranging from 2.53–2.71 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to four equivalent Ti4+ and two equivalent Mo2+ atoms. In the second As3- site, As3- is bonded in a 1-coordinate geometry to two equivalent Ti4+ and four equivalent Mo2+ atoms.
DOI: 10.17188/1749604
title: Materials Data on Li4CoO4 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: 10.17188/1749605
title: Materials Data on ReF6 by Materials Project

description: ReF6 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four rhenium hexafluoride molecules. Re6+ is bonded in an octahedral geometry to six F1- atoms. All Re–F bond lengths are 1.87 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Re6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Re6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Re6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Re6+ atom.
DOI: 10.17188/1749606
title: Materials Data on MgHg2 by Materials Project

description: MgHg2 is Titanium Disilicide structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg is bonded in a distorted q6 geometry to ten equivalent Hg atoms. There are a spread of Mg–Hg bond distances ranging from 3.06–3.25 Å. Hg is bonded in a 5-coordinate geometry to five equivalent Mg atoms.
DOI: 10.17188/1749607
title: Materials Data on Li(CoO2)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: 10.17188/1749608
title: Materials Data on Li2Mg by Materials Project

description: MgLi2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to seven Li and five equivalent Mg atoms to form distorted LiLi7Mg5 cuboctahedra that share corners with six equivalent MgLi9Mg3 cuboctahedra, corners with twelve LiLi7Mg5 cuboctahedra, edges with five equivalent MgLi9Mg3 cuboctahedra, edges with thirteen LiLi8Mg4 cuboctahedra, faces with eight equivalent MgLi9Mg3 cuboctahedra, and faces with twelve LiLi7Mg5 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.04–3.17 Å. There are a spread of Li–Mg bond distances ranging from 3.03–3.08 Å. In the second Li site, Li is bonded to eight Li and four equivalent Mg atoms to form distorted LiLi8Mg4 cuboctahedra that share corners with six equivalent MgLi9Mg3 cuboctahedra, corners with twelve LiLi8Mg4 cuboctahedra, edges with nine LiLi7Mg5 cuboctahedra, edges with nine equivalent MgLi9Mg3 cuboctahedra, faces with six equivalent MgLi9Mg3 cuboctahedra, and faces with fourteen LiLi8Mg4 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.04–3.06 Å. There are two shorter (3.06 Å) and two longer (3.11 Å) Li–Mg bond lengths. Mg is bonded to nine Li and three equivalent Mg atoms to form distorted MgLi9Mg3 cuboctahedra that share corners with six equivalent MgLi9Mg3 cuboctahedra, corners with twelve LiLi7Mg5 cuboctahedra, edges with four equivalent MgLi9Mg3 cuboctahedra, edges with fourteen LiLi8Mg4 cuboctahedra, faces with six equivalent MgLi9Mg3 cuboctahedra, and faces with fourteen LiLi7Mg5 cuboctahedra. There are two shorter (3.04 Å) and one longer (3.18 Å) Mg–Mg bond lengths.
DOI: 10.17188/1749609
title: Materials Data on TbGdRh2 by Materials Project

description: TbGdRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tb is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Tb–Rh bond lengths are 2.99 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Gd–Rh bond lengths are 2.99 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Tb and four equivalent Gd atoms.
DOI: 10.17188/1749610
title: Materials Data on Cd2InCuSe4 by Materials Project

description: CuCd2InSe4 is Stannite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra, corners with four equivalent InSe4 tetrahedra, and corners with six CdSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.46–2.50 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with three equivalent CuSe4 tetrahedra, corners with three equivalent InSe4 tetrahedra, and corners with six CdSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.63–2.73 Å. In the second Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with three equivalent CuSe4 tetrahedra, corners with three equivalent InSe4 tetrahedra, and corners with six CdSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.63–2.69 Å. In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with six CdSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.64–2.70 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Cu1+ and three Cd2+ atoms to form corner-sharing SeCd3Cu tetrahedra. In the second Se2- site, Se2- is bonded to three Cd2+ and one In3+ atom to form corner-sharing SeCd3In tetrahedra. In the third Se2- site, Se2- is bonded to two equivalent Cu1+, one Cd2+, and one In3+ atom to form corner-sharing SeCdInCu2 tetrahedra. In the fourth Se2- site, Se2- is bonded to one Cu1+, one Cd2+, and two equivalent In3+ atoms to form corner-sharing SeCdIn2Cu tetrahedra.
DOI: 10.17188/1749611
title: Materials Data on CoReN2 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: 10.17188/1749612
title: Materials Data on NaNbN2 by Materials Project

description: NaNbN2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.38–2.98 Å. In the second Na1+ site, Na1+ is bonded to four N3- atoms to form distorted NaN4 trigonal pyramids that share corners with eight NbN4 tetrahedra and corners with two equivalent NaN4 trigonal pyramids. There are a spread of Na–N bond distances ranging from 2.51–2.80 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four N3- atoms to form NbN4 tetrahedra that share corners with four NbN4 tetrahedra and corners with five equivalent NaN4 trigonal pyramids. There are a spread of Nb–N bond distances ranging from 1.95–1.97 Å. In the second Nb5+ site, Nb5+ is bonded to four N3- atoms to form NbN4 tetrahedra that share corners with four NbN4 tetrahedra and corners with three equivalent NaN4 trigonal pyramids. There are a spread of Nb–N bond distances ranging from 1.94–1.98 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Nb5+ atoms. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three Na1+ and two Nb5+ atoms. In the third N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Nb5+ atoms. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to two Na1+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1749613
title: Materials Data on SmMg5 by Materials Project

description: SmMg5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and two equivalent Sm atoms. There are a spread of Mg–Mg bond distances ranging from 3.16–3.32 Å. Both Mg–Sm bond lengths are 3.35 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Sm atoms to form distorted MgSm2Mg10 cuboctahedra that share corners with four equivalent MgSm2Mg10 cuboctahedra, corners with four equivalent SmSm2Mg10 cuboctahedra, edges with six equivalent MgSm2Mg10 cuboctahedra, edges with six equivalent SmSm2Mg10 cuboctahedra, faces with two equivalent SmSm2Mg10 cuboctahedra, and faces with eleven MgSm2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.48 Å. Both Mg–Sm bond lengths are 3.33 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Sm atoms to form MgSm2Mg10 cuboctahedra that share corners with eight MgSm2Mg10 cuboctahedra, edges with twelve MgSm2Mg10 cuboctahedra, faces with six equivalent SmSm2Mg10 cuboctahedra, and faces with seven MgSm2Mg10 cuboctahedra. There are four shorter (3.25 Å) and two longer (3.33 Å) Mg–Mg bond lengths. Both Mg–Sm bond lengths are 3.39 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and two equivalent Sm atoms. There are two shorter (3.17 Å) and two longer (3.25 Å) Mg–Mg bond lengths. Both Mg–Sm bond lengths are 3.33 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Sm atoms to form distorted MgSm2Mg10 cuboctahedra that share corners with eight MgSm2Mg10 cuboctahedra, edges with six equivalent MgSm2Mg10 cuboctahedra, edges with six equivalent SmSm2Mg10 cuboctahedra, faces with three equivalent SmSm2Mg10 cuboctahedra, and faces with ten MgSm2Mg10 cuboctahedra. Both Mg–Mg bond lengths are 3.25 Å. Both Mg–Sm bond lengths are 3.35 Å. Sm is bonded to ten Mg and two equivalent Sm atoms to form SmSm2Mg10 cuboctahedra that share corners with four equivalent MgSm2Mg10 cuboctahedra, corners with four equivalent SmSm2Mg10 cuboctahedra, edges with twelve MgSm2Mg10 cuboctahedra, faces with two equivalent SmSm2Mg10 cuboctahedra, and faces with eleven MgSm2Mg10 cuboctahedra. Both Sm–Sm bond lengths are 3.25 Å.
DOI: 10.17188/1749614
title: Materials Data on Li3V2(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
DOI: 10.17188/1749615
title: Materials Data on HgPb2 by Materials Project

description: HgPb2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two HgPb2 ribbons oriented in the (0, 1, 0) direction. Hg is bonded in a distorted rectangular see-saw-like geometry to four equivalent Pb atoms. All Hg–Pb bond lengths are 3.41 Å. Pb is bonded in a 8-coordinate geometry to two equivalent Hg atoms.
DOI: 10.17188/1749616
title: Materials Data on PuB2Os3 by Materials Project

description: PuOs3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Pu3+ is bonded to two equivalent Pu3+ and twelve equivalent Os1- atoms to form distorted PuPu2Os12 cuboctahedra that share corners with fourteen equivalent PuPu2Os12 cuboctahedra, edges with six equivalent PuPu2Os12 cuboctahedra, edges with twelve equivalent BOs6 pentagonal pyramids, faces with two equivalent PuPu2Os12 cuboctahedra, and faces with six equivalent BOs6 pentagonal pyramids. Both Pu–Pu bond lengths are 2.97 Å. All Pu–Os bond lengths are 3.17 Å. Os1- is bonded in a distorted square co-planar geometry to four equivalent Pu3+ and four equivalent B atoms. All Os–B bond lengths are 2.19 Å. B is bonded to six equivalent Os1- atoms to form distorted BOs6 pentagonal pyramids that share corners with six equivalent BOs6 pentagonal pyramids, edges with six equivalent PuPu2Os12 cuboctahedra, edges with three equivalent BOs6 pentagonal pyramids, faces with three equivalent PuPu2Os12 cuboctahedra, and faces with two equivalent BOs6 pentagonal pyramids.
DOI: 10.17188/1749617
title: Materials Data on Cu3Ge(PO5)2 by Materials Project

description: Cu3Ge(PO5)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.98 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.57 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two PO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ge4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ge4+ and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu2+ and one P5+ atom.
DOI: 10.17188/1749618
title: Materials Data on Rb2TbAuCl6 by Materials Project

description: Rb2TbAuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, faces with four equivalent TbCl6 octahedra, and faces with four equivalent AuCl6 octahedra. All Rb–Cl bond lengths are 3.82 Å. Tb3+ is bonded to six equivalent Cl1- atoms to form TbCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tb–Cl bond lengths are 2.65 Å. Au1+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent TbCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.76 Å. Cl1- is bonded in a 6-coordinate geometry to four equivalent Rb1+, one Tb3+, and one Au1+ atom.
DOI: 10.17188/1749619
title: Materials Data on Li4MnV(PO4)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations