cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1717263
title: Materials Data on VCdCoO5 by Materials Project

description: VCoCdO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of V–O bond distances ranging from 1.72–1.77 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–2.11 Å. Cd2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.18–2.81 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Co3+, and two equivalent Cd2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two equivalent Co3+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Co3+ and one Cd2+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one V5+ and one Cd2+ atom.
DOI: 10.17188/1717264
title: Materials Data on TaWC2 by Materials Project

description: TaWC2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ta5+ is bonded to six equivalent C4- atoms to form TaC6 octahedra that share corners with six equivalent WC6 octahedra, edges with six equivalent TaC6 octahedra, and edges with six equivalent WC6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Ta–C bond lengths are 2.23 Å. W3+ is bonded to six equivalent C4- atoms to form WC6 octahedra that share corners with six equivalent TaC6 octahedra, edges with six equivalent TaC6 octahedra, and edges with six equivalent WC6 octahedra. The corner-sharing octahedral tilt angles are 1°. All W–C bond lengths are 2.21 Å. C4- is bonded to three equivalent Ta5+ and three equivalent W3+ atoms to form a mixture of edge and corner-sharing CTa3W3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1717265
title: Materials Data on Na3NiPCO7 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: 10.17188/1717266
title: Materials Data on Mg2Ti by Materials Project

description: Mg2Ti is beta-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form MgMg10Ti2 cuboctahedra that share corners with eighteen MgMg10Ti2 cuboctahedra, edges with eight equivalent TiMg8Ti4 cuboctahedra, edges with ten MgMg8Ti4 cuboctahedra, faces with eight TiMg8Ti4 cuboctahedra, and faces with twelve MgMg10Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.23 Å. Both Mg–Ti bond lengths are 3.18 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Ti atoms to form MgMg8Ti4 cuboctahedra that share corners with eighteen MgMg10Ti2 cuboctahedra, edges with six MgMg10Ti2 cuboctahedra, edges with twelve TiMg8Ti4 cuboctahedra, faces with six TiMg8Ti4 cuboctahedra, and faces with fourteen MgMg10Ti2 cuboctahedra. There are four shorter (3.01 Å) and two longer (3.13 Å) Mg–Mg bond lengths. All Mg–Ti bond lengths are 3.12 Å. In the third Mg site, Mg is bonded to six Mg and six Ti atoms to form MgMg6Ti6 cuboctahedra that share corners with eighteen MgMg10Ti2 cuboctahedra, edges with four equivalent TiMg8Ti4 cuboctahedra, edges with fourteen MgMg10Ti2 cuboctahedra, faces with ten MgMg10Ti2 cuboctahedra, and faces with ten TiMg8Ti4 cuboctahedra. Both Mg–Mg bond lengths are 3.01 Å. There are two shorter (2.98 Å) and four longer (3.03 Å) Mg–Ti bond lengths. In the fourth Mg site, Mg is bonded to eight Mg and four Ti atoms to form MgMg8Ti4 cuboctahedra that share corners with six equivalent MgMg8Ti4 cuboctahedra, corners with twelve TiMg8Ti4 cuboctahedra, edges with six TiMg8Ti4 cuboctahedra, edges with twelve MgMg10Ti2 cuboctahedra, faces with four TiMg8Ti4 cuboctahedra, and faces with sixteen MgMg10Ti2 cuboctahedra. Both Mg–Mg bond lengths are 3.01 Å. There are two shorter (3.25 Å) and two longer (3.30 Å) Mg–Ti bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to eight Mg and four Ti atoms to form TiMg8Ti4 cuboctahedra that share corners with six equivalent MgMg8Ti4 cuboctahedra, corners with twelve TiMg8Ti4 cuboctahedra, edges with three equivalent TiMg8Ti4 cuboctahedra, edges with fifteen MgMg10Ti2 cuboctahedra, faces with six TiMg8Ti4 cuboctahedra, and faces with fourteen MgMg10Ti2 cuboctahedra. There are two shorter (2.74 Å) and two longer (3.01 Å) Ti–Ti bond lengths. In the second Ti site, Ti is bonded to eight Mg and four Ti atoms to form TiMg8Ti4 cuboctahedra that share corners with six equivalent MgMg8Ti4 cuboctahedra, corners with twelve TiMg8Ti4 cuboctahedra, edges with three equivalent TiMg8Ti4 cuboctahedra, edges with fifteen MgMg8Ti4 cuboctahedra, faces with six TiMg8Ti4 cuboctahedra, and faces with fourteen MgMg10Ti2 cuboctahedra. Both Ti–Ti bond lengths are 3.01 Å.
DOI: 10.17188/1717267
title: Materials Data on RuCN2 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: 10.17188/1717268
title: Materials Data on Ca8TiMn7O22 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: 10.17188/1717269
title: Materials Data on Li3MnV(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
DOI: 10.17188/1717270
title: Materials Data on Mg2Mn3AlS8 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: 10.17188/1717271
title: Materials Data on NaEu3 by Materials Project

description: NaEu3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded to twelve Eu atoms to form NaEu12 cuboctahedra that share corners with four equivalent NaEu12 cuboctahedra, corners with eight equivalent EuNa4Eu8 cuboctahedra, edges with eight equivalent NaEu12 cuboctahedra, edges with sixteen equivalent EuNa4Eu8 cuboctahedra, faces with four equivalent NaEu12 cuboctahedra, and faces with fourteen EuNa4Eu8 cuboctahedra. There are four shorter (3.87 Å) and eight longer (4.04 Å) Na–Eu bond lengths. There are two inequivalent Eu sites. In the first Eu site, Eu is bonded to four equivalent Na and eight Eu atoms to form EuNa4Eu8 cuboctahedra that share corners with twelve equivalent EuNa4Eu8 cuboctahedra, edges with eight equivalent NaEu12 cuboctahedra, edges with sixteen EuNa4Eu8 cuboctahedra, faces with four equivalent NaEu12 cuboctahedra, and faces with fourteen EuNa4Eu8 cuboctahedra. There are four shorter (3.87 Å) and four longer (4.04 Å) Eu–Eu bond lengths. In the second Eu site, Eu is bonded to four equivalent Na and eight equivalent Eu atoms to form distorted EuNa4Eu8 cuboctahedra that share corners with four equivalent EuNa4Eu8 cuboctahedra, corners with eight equivalent NaEu12 cuboctahedra, edges with twenty-four EuNa4Eu8 cuboctahedra, faces with six equivalent NaEu12 cuboctahedra, and faces with twelve EuNa4Eu8 cuboctahedra.
DOI: 10.17188/1717272
title: Materials Data on MgU2(SiO9)2 by Materials Project

description: MgU2(SiO9)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded in a linear geometry to six O atoms. There are two shorter (1.83 Å) and four longer (2.73 Å) Mg–O bond lengths. U is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of U–O bond distances ranging from 1.82–2.54 Å. Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a bent 150 degrees geometry to one U and one Si atom. In the fourth O site, O is bonded in a linear geometry to one Mg and one Si atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two equivalent U and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Mg and one O atom. The O–O bond length is 1.29 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms.
DOI: 10.17188/1717273
title: Materials Data on Mg19Ge5 by Materials Project

description: Mg19Ge5 crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to twelve Mg atoms. There are four shorter (3.38 Å) and eight longer (3.39 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to eight Mg and four Ge atoms to form a mixture of distorted face, edge, and corner-sharing MgMg8Ge4 cuboctahedra. There are three shorter (2.87 Å) and three longer (2.89 Å) Mg–Mg bond lengths. There are a spread of Mg–Ge bond distances ranging from 3.37–3.39 Å. In the third Mg site, Mg is bonded to nine Mg and three equivalent Ge atoms to form a mixture of distorted face, edge, and corner-sharing MgMg9Ge3 cuboctahedra. All Mg–Mg bond lengths are 2.89 Å. All Mg–Ge bond lengths are 3.38 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to twelve Mg atoms. In the second Ge site, Ge is bonded in a 12-coordinate geometry to twelve equivalent Mg atoms.
DOI: 10.17188/1717274
title: Materials Data on RbPH3O4 by Materials Project

description: RbPH3O4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The Rb–H bond length is 2.96 Å. There are a spread of Rb–O bond distances ranging from 2.95–3.23 Å. In the second Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to three H1+ and eight O2- atoms. There are a spread of Rb–H bond distances ranging from 2.91–3.15 Å. There are a spread of Rb–O bond distances ranging from 2.92–3.21 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.53 Å) and one longer (1.59 Å) P–O bond length. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a linear geometry to one Rb1+ and two O2- atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 1.00 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to three Rb1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to three Rb1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one P4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Rb1+, one P4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one P4+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one P4+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one P4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one P4+, and one H1+ atom.
DOI: 10.17188/1717275
title: Materials Data on AlP2 by Materials Project

description: AlP2 crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. Al3+ is bonded in a 5-coordinate geometry to five P+1.50- atoms. There are a spread of Al–P bond distances ranging from 2.38–2.92 Å. There are four inequivalent P+1.50- sites. In the first P+1.50- site, P+1.50- is bonded in a distorted linear geometry to four equivalent Al3+ and two equivalent P+1.50- atoms. Both P–P bond lengths are 2.40 Å. In the second P+1.50- site, P+1.50- is bonded in a distorted bent 120 degrees geometry to two equivalent Al3+ and two equivalent P+1.50- atoms. Both P–P bond lengths are 2.38 Å. In the third P+1.50- site, P+1.50- is bonded in a distorted L-shaped geometry to two equivalent Al3+ and two equivalent P+1.50- atoms. In the fourth P+1.50- site, P+1.50- is bonded in a distorted water-like geometry to two equivalent Al3+ and two equivalent P+1.50- atoms.
DOI: 10.17188/1717276
title: Materials Data on KZn4P3 by Materials Project

description: KZn4P3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent P3- atoms to form distorted KP6 octahedra that share corners with six equivalent ZnP4 tetrahedra and edges with six equivalent KP6 octahedra. All K–P bond lengths are 3.31 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with three equivalent KP6 octahedra, corners with nine equivalent ZnP4 tetrahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are one shorter (2.36 Å) and three longer (2.56 Å) Zn–P bond lengths. In the second Zn2+ site, Zn2+ is bonded in a distorted trigonal planar geometry to three equivalent P3- atoms. All Zn–P bond lengths are 2.38 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 7-coordinate geometry to three equivalent K1+ and four Zn2+ atoms. In the second P3- site, P3- is bonded in a distorted body-centered cubic geometry to six equivalent Zn2+ atoms.
DOI: 10.17188/1717277
title: Materials Data on MoCl3 by Materials Project

description: MoCl3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two MoCl3 sheets oriented in the (0, 0, 1) direction. Mo3+ is bonded to six Cl1- atoms to form distorted edge-sharing MoCl6 octahedra. There are a spread of Mo–Cl bond distances ranging from 2.38–2.58 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Mo3+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Mo3+ atoms.
DOI: 10.17188/1717278
title: Materials Data on Al3Sn by Materials Project

description: Al3Sn is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Al sites. In the first Al site, Al is bonded to eight Al and four equivalent Sn atoms to form distorted AlAl8Sn4 cuboctahedra that share corners with twelve equivalent AlAl8Sn4 cuboctahedra, edges with eight equivalent SnAl12 cuboctahedra, edges with sixteen AlAl8Sn4 cuboctahedra, faces with four equivalent SnAl12 cuboctahedra, and faces with fourteen AlAl8Sn4 cuboctahedra. There are four shorter (3.01 Å) and four longer (3.06 Å) Al–Al bond lengths. All Al–Sn bond lengths are 3.01 Å. In the second Al site, Al is bonded to eight equivalent Al and four equivalent Sn atoms to form AlAl8Sn4 cuboctahedra that share corners with four equivalent AlAl8Sn4 cuboctahedra, corners with eight equivalent SnAl12 cuboctahedra, edges with twenty-four AlAl8Sn4 cuboctahedra, faces with six equivalent SnAl12 cuboctahedra, and faces with twelve AlAl8Sn4 cuboctahedra. All Al–Sn bond lengths are 3.06 Å. Sn is bonded to twelve Al atoms to form SnAl12 cuboctahedra that share corners with four equivalent SnAl12 cuboctahedra, corners with eight equivalent AlAl8Sn4 cuboctahedra, edges with eight equivalent SnAl12 cuboctahedra, edges with sixteen equivalent AlAl8Sn4 cuboctahedra, faces with four equivalent SnAl12 cuboctahedra, and faces with fourteen AlAl8Sn4 cuboctahedra.
DOI: 10.17188/1717279
title: Materials Data on TeS3N2 by Materials Project

description: N2TeS3 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two N2TeS3 sheets oriented in the (0, 0, 1) direction. N1+ is bonded in a water-like geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.73 Å) N–S bond length. Te4+ is bonded in a square co-planar geometry to four equivalent S2- atoms. There are two shorter (2.68 Å) and two longer (2.76 Å) Te–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one N1+ and two equivalent Te4+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two equivalent N1+ atoms.
DOI: 10.17188/1717280
title: Materials Data on Li5Mn5(FeO6)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: 10.17188/1717281
title: Materials Data on PrMn7O12 by Materials Project

description: PrMn7O12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Pr3+ is bonded to twelve O2- atoms to form PrO12 cuboctahedra that share faces with eight MnO6 octahedra. There are six shorter (2.66 Å) and six longer (2.71 Å) Pr–O bond lengths. There are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.98 Å) Mn–O bond length. In the second Mn3+ site, Mn3+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with two equivalent PrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. All Mn–O bond lengths are 1.98 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent PrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Mn–O bond distances ranging from 2.00–2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and three Mn3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+ and three Mn3+ atoms.
DOI: 10.17188/1717282
title: Materials Data on CeCuNi by Materials Project

description: CeNiCu crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ce is bonded in a 1-coordinate geometry to five equivalent Ni and six equivalent Cu atoms. There are a spread of Ce–Ni bond distances ranging from 2.59–3.00 Å. There are a spread of Ce–Cu bond distances ranging from 2.96–3.41 Å. Ni is bonded in a 1-coordinate geometry to five equivalent Ce, one Ni, and three equivalent Cu atoms. The Ni–Ni bond length is 2.50 Å. There are two shorter (2.53 Å) and one longer (2.55 Å) Ni–Cu bond lengths. Cu is bonded in a 12-coordinate geometry to six equivalent Ce, three equivalent Ni, and three equivalent Cu atoms. There are one shorter (2.69 Å) and two longer (3.03 Å) Cu–Cu bond lengths.
DOI: 10.17188/1717283
title: Materials Data on Er2Ge3 by Materials Project

description: Er2Ge3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Er is bonded in a 9-coordinate geometry to nine Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.99–3.17 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.53 Å. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Er atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Ge atoms.
DOI: 10.17188/1717284
title: Materials Data on HoFe11Re by Materials Project

description: HoReFe11 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to one Re and nineteen Fe atoms. The Ho–Re bond length is 3.10 Å. There are a spread of Ho–Fe bond distances ranging from 3.01–3.24 Å. Re is bonded in a 1-coordinate geometry to one Ho and thirteen Fe atoms. There are a spread of Re–Fe bond distances ranging from 2.37–2.88 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Ho, one Re, and nine Fe atoms to form a mixture of edge, corner, and face-sharing FeHo2Fe9Re cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.34–2.60 Å. In the second Fe site, Fe is bonded to two equivalent Ho and ten Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeHo2Fe10 cuboctahedra. There are four shorter (2.60 Å) and two longer (2.70 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to two equivalent Ho, two equivalent Re, and eight Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeHo2Fe8Re2 cuboctahedra. There are two shorter (2.61 Å) and two longer (2.69 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded to two equivalent Ho, one Re, and nine Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeHo2Fe9Re cuboctahedra. All Fe–Fe bond lengths are 2.61 Å. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Ho, one Re, and twelve Fe atoms. All Fe–Fe bond lengths are 2.88 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Ho, two equivalent Re, and eleven Fe atoms. The Fe–Fe bond length is 2.38 Å.
DOI: 10.17188/1717285
title: Materials Data on Li4Fe(PO4)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