cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1757088
title: Materials Data on Nd2Co23B3 by Materials Project

description: Nd2Co23B3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Nd is bonded in a 2-coordinate geometry to twenty Co and three equivalent B atoms. There are a spread of Nd–Co bond distances ranging from 2.96–3.25 Å. All Nd–B bond lengths are 3.21 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to two equivalent Nd and twelve Co atoms. There are a spread of Co–Co bond distances ranging from 2.50–2.81 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two equivalent Nd and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.36–2.51 Å. In the third Co site, Co is bonded to one Nd and eleven Co atoms to form a mixture of face and corner-sharing CoNdCo11 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.54 Å. In the fourth Co site, Co is bonded in a 12-coordinate geometry to two equivalent Nd, five Co, and two equivalent B atoms. There are one shorter (2.07 Å) and one longer (2.10 Å) Co–B bond lengths. In the fifth Co site, Co is bonded in a distorted single-bond geometry to two equivalent Nd, six Co, and one B atom. The Co–B bond length is 1.98 Å. B is bonded in a 7-coordinate geometry to two equivalent Nd, six Co, and one B atom. The B–B bond length is 1.75 Å.
DOI: 10.17188/1757089
title: Materials Data on Pt(NCl3)2 by Materials Project

description: PtCl6N2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonia molecules and four PtCl6 clusters. In each PtCl6 cluster, Pt4+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Pt–Cl bond lengths are 2.32 Å. Cl1- is bonded in a single-bond geometry to one Pt4+ atom.
DOI: 10.17188/1757090
title: Materials Data on TeSe by Materials Project

description: TeSe crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one TeSe cluster. there are three inequivalent Te sites. In the first Te site, Te is bonded in a distorted single-bond geometry to one Se atom. The Te–Se bond length is 2.67 Å. In the second Te site, Te is bonded in a distorted single-bond geometry to one Se atom. The Te–Se bond length is 2.65 Å. In the third Te site, Te is bonded in a water-like geometry to two Se atoms. There are one shorter (2.62 Å) and one longer (2.64 Å) Te–Se bond lengths. There are three inequivalent Se sites. In the first Se site, Se is bonded in a distorted water-like geometry to one Te and one Se atom. The Se–Se bond length is 2.45 Å. In the second Se site, Se is bonded in a water-like geometry to two Te atoms. In the third Se site, Se is bonded in a distorted water-like geometry to one Te and one Se atom.
DOI: 10.17188/1757091
title: Materials Data on Sr6Sn12Pt11 by Materials Project

description: Sr6Pt11Sn12 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 11-coordinate geometry to eight Pt and nine Sn atoms. There are a spread of Sr–Pt bond distances ranging from 3.37–3.72 Å. There are a spread of Sr–Sn bond distances ranging from 3.50–3.76 Å. In the second Sr site, Sr is bonded in a 1-coordinate geometry to seven Pt and nine Sn atoms. There are a spread of Sr–Pt bond distances ranging from 3.29–3.61 Å. There are a spread of Sr–Sn bond distances ranging from 3.49–3.78 Å. There are five inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to four Sr and five Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.70–2.74 Å. In the second Pt site, Pt is bonded in a 6-coordinate geometry to four Sr, one Pt, and four Sn atoms. The Pt–Pt bond length is 2.99 Å. There are two shorter (2.68 Å) and two longer (2.74 Å) Pt–Sn bond lengths. In the third Pt site, Pt is bonded in a 4-coordinate geometry to four Sr and four Sn atoms. There are two shorter (2.70 Å) and two longer (2.72 Å) Pt–Sn bond lengths. In the fourth Pt site, Pt is bonded in a 10-coordinate geometry to four equivalent Sr, two equivalent Pt, and four equivalent Sn atoms. All Pt–Sn bond lengths are 2.70 Å. In the fifth Pt site, Pt is bonded in a 9-coordinate geometry to four Sr and five Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.70–2.76 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to five Sr and five Pt atoms. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Sr and four equivalent Pt atoms. In the third Sn site, Sn is bonded in a 4-coordinate geometry to five Sr and four Pt atoms. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to four Sr and four Pt atoms.
DOI: 10.17188/1757092
title: Materials Data on LaAg2Au by Materials Project

description: LaAuAg2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LaAuAg2 ribbons oriented in the (1, 0, 0) direction. La is bonded in a linear geometry to two equivalent Ag atoms. Both La–Ag bond lengths are 2.90 Å. Au is bonded in a linear geometry to two equivalent Ag atoms. Both Au–Ag bond lengths are 2.63 Å. Ag is bonded in a linear geometry to one La and one Au atom.
DOI: 10.17188/1757093
title: Materials Data on CaV4(AgO6)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: 10.17188/1757094
title: Materials Data on K3Er by Materials Project

description: K3Er is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded to eight equivalent K and four equivalent Er atoms to form distorted KK8Er4 cuboctahedra that share corners with four equivalent ErK12 cuboctahedra, corners with fourteen equivalent KK8Er4 cuboctahedra, edges with six equivalent ErK12 cuboctahedra, edges with twelve equivalent KK8Er4 cuboctahedra, faces with four equivalent ErK12 cuboctahedra, and faces with sixteen equivalent KK8Er4 cuboctahedra. There are a spread of K–K bond distances ranging from 4.15–4.44 Å. There are two shorter (4.27 Å) and two longer (4.30 Å) K–Er bond lengths. Er is bonded to twelve equivalent K atoms to form ErK12 cuboctahedra that share corners with six equivalent ErK12 cuboctahedra, corners with twelve equivalent KK8Er4 cuboctahedra, edges with eighteen equivalent KK8Er4 cuboctahedra, faces with eight equivalent ErK12 cuboctahedra, and faces with twelve equivalent KK8Er4 cuboctahedra.
DOI: 10.17188/1757095
title: Materials Data on ScBePt2 by Materials Project

description: BeScPt2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BeScPt2 ribbons oriented in the (1, 0, 0) direction. Be2+ is bonded in a linear geometry to two equivalent Pt2- atoms. Both Be–Pt bond lengths are 2.18 Å. Sc2+ is bonded in a linear geometry to two equivalent Pt2- atoms. Both Sc–Pt bond lengths are 2.30 Å. Pt2- is bonded in a linear geometry to one Be2+ and one Sc2+ atom.
DOI: 10.17188/1757096
title: Materials Data on CsLu7Se11 by Materials Project

description: CsLu7Se11 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to eleven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.67–4.19 Å. There are five inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing LuSe6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Lu–Se bond distances ranging from 2.78–2.84 Å. In the second Lu3+ site, Lu3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing LuSe6 octahedra. The corner-sharing octahedra tilt angles range from 7–55°. There are a spread of Lu–Se bond distances ranging from 2.73–2.91 Å. In the third Lu3+ site, Lu3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing LuSe6 octahedra. The corner-sharing octahedra tilt angles range from 7–55°. There are a spread of Lu–Se bond distances ranging from 2.73–2.94 Å. In the fourth Lu3+ site, Lu3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing LuSe6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Lu–Se bond distances ranging from 2.78–2.86 Å. In the fifth Lu3+ site, Lu3+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing LuSe6 octahedra. The corner-sharing octahedra tilt angles range from 5–52°. There are a spread of Lu–Se bond distances ranging from 2.72–2.86 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and four Lu3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and three Lu3+ atoms. In the third Se2- site, Se2- is bonded to five Lu3+ atoms to form edge-sharing SeLu5 square pyramids. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and four Lu3+ atoms. In the fifth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Lu3+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and four Lu3+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three Lu3+ atoms.
DOI: 10.17188/1757097
title: Materials Data on Mg(ClO3)2 by Materials Project

description: Mg(O3Cl)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Mg(O3Cl)2 ribbons oriented in the (0, 0, 1) direction. Mg is bonded in an octahedral geometry to six O atoms. There are two shorter (2.02 Å) and four longer (2.16 Å) Mg–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Mg and one O atom. The O–O bond length is 1.28 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.62 Å. Cl is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1757099
title: Materials Data on NaLiCdS2 by Materials Project

description: NaLiCdS2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with six equivalent LiS4 tetrahedra, corners with six equivalent CdS4 tetrahedra, edges with six equivalent NaS6 octahedra, edges with three equivalent LiS4 tetrahedra, and edges with three equivalent CdS4 tetrahedra. There are three shorter (2.90 Å) and three longer (3.07 Å) Na–S bond lengths. Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with six equivalent NaS6 octahedra, corners with six equivalent LiS4 tetrahedra, edges with three equivalent NaS6 octahedra, and edges with three equivalent CdS4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–51°. There are three shorter (2.47 Å) and one longer (2.91 Å) Li–S bond lengths. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with six equivalent NaS6 octahedra, corners with six equivalent CdS4 tetrahedra, edges with three equivalent NaS6 octahedra, and edges with three equivalent LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–56°. There are one shorter (2.52 Å) and three longer (2.59 Å) Cd–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Na1+, one Li1+, and three equivalent Cd2+ atoms to form distorted edge-sharing SNa3LiCd3 pentagonal bipyramids. In the second S2- site, S2- is bonded in a 7-coordinate geometry to three equivalent Na1+, three equivalent Li1+, and one Cd2+ atom.
DOI: 10.17188/1757100
title: Materials Data on Gd4B4O11F2 by Materials Project

description: Gd4B4O11F2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are a spread of Gd–O bond distances ranging from 2.38–2.79 Å. The Gd–F bond length is 2.46 Å. In the second Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to six O2- and three equivalent F1- atoms. There are a spread of Gd–O bond distances ranging from 2.31–2.47 Å. There are a spread of Gd–F bond distances ranging from 2.51–2.87 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.58 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Gd3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Gd3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Gd3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Gd3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Gd3+ and one B3+ atom. F1- is bonded in a 3-coordinate geometry to four Gd3+ atoms.
DOI: 10.17188/1757101
title: Materials Data on Ca16Mn14Al2O45 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: 10.17188/1757102
title: Materials Data on ZrNbCN by Materials Project

description: ZrNbCN is alpha Po-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Zr2+ is bonded to three equivalent C4- and three equivalent N3- atoms to form ZrC3N3 octahedra that share corners with six equivalent NbC3N3 octahedra, edges with six equivalent ZrC3N3 octahedra, and edges with six equivalent NbC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Zr–C bond lengths are 2.30 Å. All Zr–N bond lengths are 2.33 Å. Nb5+ is bonded to three equivalent C4- and three equivalent N3- atoms to form NbC3N3 octahedra that share corners with six equivalent ZrC3N3 octahedra, edges with six equivalent ZrC3N3 octahedra, and edges with six equivalent NbC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Nb–C bond lengths are 2.23 Å. All Nb–N bond lengths are 2.29 Å. C4- is bonded to three equivalent Zr2+ and three equivalent Nb5+ atoms to form CZr3Nb3 octahedra that share corners with six equivalent NZr3Nb3 octahedra, edges with six equivalent CZr3Nb3 octahedra, and edges with six equivalent NZr3Nb3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. N3- is bonded to three equivalent Zr2+ and three equivalent Nb5+ atoms to form NZr3Nb3 octahedra that share corners with six equivalent CZr3Nb3 octahedra, edges with six equivalent CZr3Nb3 octahedra, and edges with six equivalent NZr3Nb3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°.
DOI: 10.17188/1757103
title: Materials Data on Ni3OF5 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: 10.17188/1757104
title: Materials Data on TaTiN2 by Materials Project

description: TiTaN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti3+ is bonded to six N3- atoms to form TiN6 octahedra that share corners with six equivalent TiN6 octahedra, edges with four equivalent TiN6 octahedra, and edges with eight equivalent TaN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.17 Å) and four longer (2.18 Å) Ti–N bond lengths. Ta3+ is bonded to six N3- atoms to form TaN6 octahedra that share corners with six equivalent TaN6 octahedra, edges with four equivalent TaN6 octahedra, and edges with eight equivalent TiN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.17 Å) and four longer (2.18 Å) Ta–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four equivalent Ti3+ and two equivalent Ta3+ atoms to form a mixture of corner and edge-sharing NTa2Ti4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to two equivalent Ti3+ and four equivalent Ta3+ atoms to form NTa4Ti2 octahedra that share corners with six equivalent NTa4Ti2 octahedra and edges with twelve NTa2Ti4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1757105
title: Materials Data on Li5VO4F 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: 10.17188/1757106
title: Materials Data on Li(Mg4Al3)4 by Materials Project

description: Li(Mg4Al3)4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Li is bonded in a 10-coordinate geometry to four Mg and six equivalent Al atoms. There are one shorter (2.99 Å) and three longer (3.04 Å) Li–Mg bond lengths. All Li–Al bond lengths are 3.04 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to one Li, six Mg, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.93–3.14 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.03–3.14 Å. There are a spread of Mg–Al bond distances ranging from 3.07–3.11 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to one Li, three equivalent Mg, and twelve Al atoms. There are a spread of Mg–Al bond distances ranging from 3.17–3.23 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are two shorter (3.13 Å) and two longer (3.16 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.92–3.16 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. Both Mg–Mg bond lengths are 3.15 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.17 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.69 Å) and two longer (2.76 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.75 Å. In the third Al site, Al is bonded in a distorted q6 geometry to one Li, seven Mg, and three Al atoms. There are one shorter (2.70 Å) and one longer (2.74 Å) Al–Al bond lengths.
DOI: 10.17188/1757107
title: Materials Data on Li2PtPb by Materials Project

description: Li2PtPb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2PtPb ribbons oriented in the (0, 1, 0) direction. Li is bonded in a linear geometry to one Pt and one Pb atom. The Li–Pt bond length is 2.41 Å. The Li–Pb bond length is 2.86 Å. Pt is bonded in a linear geometry to two equivalent Li atoms. Pb is bonded in a linear geometry to two equivalent Li atoms.
DOI: 10.17188/1757108
title: Materials Data on CsMg6Si by Materials Project

description: CsMg6Si crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to eight Mg and two equivalent Si atoms. There are a spread of Cs–Mg bond distances ranging from 3.66–3.84 Å. Both Cs–Si bond lengths are 3.72 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Cs, five Mg, and one Si atom. There are a spread of Mg–Mg bond distances ranging from 2.94–3.23 Å. The Mg–Si bond length is 2.78 Å. In the second Mg site, Mg is bonded to six Mg atoms to form distorted face-sharing MgMg6 pentagonal pyramids. There are four shorter (3.17 Å) and two longer (3.35 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a distorted water-like geometry to one Cs, four Mg, and two equivalent Si atoms. Both Mg–Si bond lengths are 2.70 Å. In the fourth Mg site, Mg is bonded to two equivalent Cs and six Mg atoms to form a mixture of distorted corner and face-sharing MgCs2Mg6 hexagonal bipyramids. Si is bonded in a 8-coordinate geometry to two equivalent Cs and six Mg atoms.
DOI: 10.17188/1757109
title: Materials Data on Nd2FeCo3Si4 by Materials Project

description: Nd2FeCo3Si4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Nd3+ is bonded in a distorted body-centered cubic geometry to eight Si4- atoms. All Nd–Si bond lengths are 3.11 Å. Fe3+ is bonded to four equivalent Si4- atoms to form FeSi4 tetrahedra that share corners with four equivalent FeSi4 tetrahedra and edges with four equivalent CoSi4 tetrahedra. All Fe–Si bond lengths are 2.28 Å. There are two inequivalent Co+2.33+ sites. In the first Co+2.33+ site, Co+2.33+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing CoSi4 tetrahedra. All Co–Si bond lengths are 2.30 Å. In the second Co+2.33+ site, Co+2.33+ is bonded to four equivalent Si4- atoms to form CoSi4 tetrahedra that share corners with four equivalent CoSi4 tetrahedra and edges with four equivalent FeSi4 tetrahedra. All Co–Si bond lengths are 2.28 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Nd3+, two equivalent Fe3+, two equivalent Co+2.33+, and one Si4- atom. The Si–Si bond length is 2.69 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Nd3+, four equivalent Co+2.33+, and one Si4- atom.
DOI: 10.17188/1757110
title: Materials Data on Li4SbTe2WO12 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