cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1655469
title: Materials Data on Li2Cr(SiO3)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1655470
title: Materials Data on TaMnGe by Materials Project

description: TaMnGe crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 4-coordinate geometry to two equivalent Mn and four Ge atoms. There are one shorter (2.72 Å) and one longer (2.95 Å) Ta–Mn bond lengths. There are a spread of Ta–Ge bond distances ranging from 2.53–2.63 Å. In the second Ta site, Ta is bonded in a 4-coordinate geometry to two equivalent Mn and four Ge atoms. Both Ta–Mn bond lengths are 2.84 Å. There are two shorter (2.59 Å) and two longer (2.64 Å) Ta–Ge bond lengths. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 11-coordinate geometry to six Ta and five Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.79–2.97 Å. In the second Mn site, Mn is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.58–2.75 Å. In the third Mn site, Mn is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.66–2.89 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three Ta and six Mn atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Ta and three Mn atoms.
DOI: 10.17188/1655471
title: Materials Data on KFePbOF6 by Materials Project

description: (KFePbF6)2O2 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one hydrogen peroxide molecule and one KFePbF6 framework. In the KFePbF6 framework, K1+ is bonded in a 12-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.73–3.03 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with five equivalent PbF5 square pyramids. There are a spread of Fe–F bond distances ranging from 1.92–2.03 Å. Pb4+ is bonded to five F1- atoms to form distorted PbF5 square pyramids that share corners with five equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 6–29°. There are a spread of Pb–F bond distances ranging from 2.36–2.56 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Fe3+ and one Pb4+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+, one Fe3+, and one Pb4+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+, one Fe3+, and one Pb4+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+, one Fe3+, and one Pb4+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+, one Fe3+, and one Pb4+ atom.
DOI: 10.17188/1655472
title: Materials Data on Nb3Al(PO4)6 by Materials Project

description: Nb3Al(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.98 Å) and three longer (2.01 Å) Nb–O bond length. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.97 Å) and three longer (2.00 Å) Nb–O bond length. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.96 Å) and three longer (2.01 Å) Nb–O bond length. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (1.93 Å) Al–O bond length. 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 AlO6 octahedra and corners with three NbO6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of P–O bond distances ranging from 1.50–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with three NbO6 octahedra. The corner-sharing octahedra tilt angles range from 25–29°. There are a spread of P–O bond distances ranging from 1.50–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom.
DOI: 10.17188/1655473
title: Materials Data on SrY by Materials Project

description: SrY crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sr is bonded to six equivalent Sr and six equivalent Y atoms to form SrSr6Y6 cuboctahedra that share corners with eighteen equivalent SrSr6Y6 cuboctahedra, edges with six equivalent SrSr6Y6 cuboctahedra, edges with twelve equivalent YSr6Y6 cuboctahedra, faces with eight equivalent SrSr6Y6 cuboctahedra, and faces with twelve equivalent YSr6Y6 cuboctahedra. All Sr–Sr bond lengths are 3.83 Å. All Sr–Y bond lengths are 3.88 Å. Y is bonded to six equivalent Sr and six equivalent Y atoms to form YSr6Y6 cuboctahedra that share corners with eighteen equivalent YSr6Y6 cuboctahedra, edges with six equivalent YSr6Y6 cuboctahedra, edges with twelve equivalent SrSr6Y6 cuboctahedra, faces with eight equivalent YSr6Y6 cuboctahedra, and faces with twelve equivalent SrSr6Y6 cuboctahedra. All Y–Y bond lengths are 3.83 Å.
DOI: 10.17188/1655474
title: Materials Data on LuCoSn by Materials Project

description: LuCoSn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to six equivalent Co and six equivalent Sn atoms. There are a spread of Lu–Co bond distances ranging from 2.95–3.25 Å. There are a spread of Lu–Sn bond distances ranging from 3.09–3.17 Å. Co is bonded in a 10-coordinate geometry to six equivalent Lu and four equivalent Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.57–2.70 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Lu and four equivalent Co atoms.
DOI: 10.17188/1655475
title: Materials Data on Li4Mn(SiO3)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: 10.17188/1655476
title: Materials Data on Rb3NiO2 by Materials Project

description: Rb3NiO2 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to four equivalent O2- atoms to form a mixture of corner and edge-sharing RbO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.91–2.98 Å. In the second Rb1+ site, Rb1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Rb–O bond lengths are 2.71 Å. Ni1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ni–O bond lengths are 1.80 Å. O2- is bonded in a 6-coordinate geometry to five Rb1+ and one Ni1+ atom.
DOI: 10.17188/1655477
title: Materials Data on ZnCu2Ge(SeS)2 by Materials Project

description: Cu2ZnGe(SeS)2 is Clathrate-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Cu1+ is bonded to two equivalent Se2- and two S2- atoms to form CuSe2S2 tetrahedra that share corners with four equivalent CuSe2S2 tetrahedra, corners with four equivalent ZnSe2S2 tetrahedra, and corners with four equivalent GeSe2S2 tetrahedra. There are one shorter (2.43 Å) and one longer (2.46 Å) Cu–Se bond lengths. Both Cu–S bond lengths are 2.30 Å. Zn2+ is bonded to two equivalent Se2- and two S2- atoms to form ZnSe2S2 tetrahedra that share corners with four equivalent GeSe2S2 tetrahedra and corners with eight equivalent CuSe2S2 tetrahedra. Both Zn–Se bond lengths are 2.50 Å. There are one shorter (2.34 Å) and one longer (2.39 Å) Zn–S bond lengths. Ge4+ is bonded to two equivalent Se2- and two S2- atoms to form GeSe2S2 tetrahedra that share corners with four equivalent ZnSe2S2 tetrahedra and corners with eight equivalent CuSe2S2 tetrahedra. Both Ge–Se bond lengths are 2.42 Å. There are one shorter (2.27 Å) and one longer (2.31 Å) Ge–S bond lengths. Se2- is bonded to two equivalent Cu1+, one Zn2+, and one Ge4+ atom to form SeZnCu2Ge tetrahedra that share corners with four equivalent SeZnCu2Ge tetrahedra and corners with eight SZnCu2Ge tetrahedra. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Ge4+ atom to form SZnCu2Ge tetrahedra that share corners with four equivalent SZnCu2Ge tetrahedra and corners with eight equivalent SeZnCu2Ge tetrahedra. In the second S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Ge4+ atom to form SZnCu2Ge tetrahedra that share corners with four equivalent SZnCu2Ge tetrahedra and corners with eight equivalent SeZnCu2Ge tetrahedra.
DOI: 10.17188/1655479
title: Materials Data on UPd2Pb by Materials Project

description: UPd2Pb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. U is bonded in a distorted body-centered cubic geometry to eight equivalent Pd and six equivalent Pb atoms. All U–Pd bond lengths are 3.00 Å. All U–Pb bond lengths are 3.46 Å. Pd is bonded in a body-centered cubic geometry to four equivalent U and four equivalent Pb atoms. All Pd–Pb bond lengths are 3.00 Å. Pb is bonded in a 8-coordinate geometry to six equivalent U and eight equivalent Pd atoms.
DOI: 10.17188/1655480
title: Materials Data on Cu2GeSe3 by Materials Project

description: Cu2GeSe3 is Enargite-like structured and crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five equivalent GeSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.44 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six CuSe4 tetrahedra and corners with six equivalent GeSe4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.44 Å) Cu–Se bond lengths. In the third Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent GeSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Cu–Se bond lengths are 2.40 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with two equivalent GeSe4 tetrahedra and corners with ten CuSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.41–2.53 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Cu1+ and two equivalent Ge4+ atoms to form corner-sharing SeCu2Ge2 tetrahedra. In the second Se2- site, Se2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing SeCu3Ge tetrahedra. In the third Se2- site, Se2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing SeCu3Ge tetrahedra.
DOI: 10.17188/1655481
title: Materials Data on Li(MoO2)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: 10.17188/1655482
title: Materials Data on U3Al3CoRu2 by Materials Project

description: U3Ru2CoAl3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. U is bonded in a 5-coordinate geometry to four equivalent Ru and one Co atom. All U–Ru bond lengths are 2.87 Å. The U–Co bond length is 2.81 Å. Ru is bonded in a 9-coordinate geometry to six equivalent U and three equivalent Al atoms. All Ru–Al bond lengths are 2.67 Å. Co is bonded in a distorted q6 geometry to three equivalent U and six equivalent Al atoms. All Co–Al bond lengths are 2.56 Å. Al is bonded in a 4-coordinate geometry to two equivalent Ru and two equivalent Co atoms.
DOI: 10.17188/1655483
title: Materials Data on K2LiTlCl6 by Materials Project

description: K2LiTlCl6 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 LiCl6 octahedra, and faces with four equivalent TlCl6 octahedra. All K–Cl bond lengths are 3.66 Å. Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent TlCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.57 Å. Tl3+ is bonded to six equivalent Cl1- atoms to form TlCl6 octahedra that share corners with six equivalent LiCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Cl bond lengths are 2.61 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Li1+, and one Tl3+ atom.
DOI: 10.17188/1655484
title: Materials Data on CeCu5Ag by Materials Project

description: CeAgCu5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to four equivalent Ag and fifteen Cu atoms. There are a spread of Ce–Ag bond distances ranging from 3.22–3.39 Å. There are a spread of Ce–Cu bond distances ranging from 2.92–3.31 Å. Ag is bonded in a 1-coordinate geometry to four equivalent Ce and ten Cu atoms. There are a spread of Ag–Cu bond distances ranging from 2.63–3.02 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Ce, two equivalent Ag, and seven Cu atoms to form a mixture of corner, edge, and face-sharing CuCe3Cu7Ag2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.50–2.60 Å. In the second Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Ce, three equivalent Ag, and five Cu atoms. There are two shorter (2.50 Å) and one longer (3.06 Å) Cu–Cu bond lengths. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ce, one Ag, and six Cu atoms. There are two shorter (2.46 Å) and two longer (2.53 Å) Cu–Cu bond lengths. In the fourth Cu site, Cu is bonded to three equivalent Ce, two equivalent Ag, and seven Cu atoms to form a mixture of corner, edge, and face-sharing CuCe3Cu7Ag2 cuboctahedra. There are one shorter (2.51 Å) and one longer (2.54 Å) Cu–Cu bond lengths.
DOI: 10.17188/1655485
title: Materials Data on Ho2MgSe4 by Materials Project

description: MgHo2Se4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to four Se2- atoms to form MgSe4 trigonal pyramids that share corners with three equivalent HoSe6 octahedra and a faceface with one HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 12–64°. There are a spread of Mg–Se bond distances ranging from 2.46–2.68 Å. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Ho–Se bond distances ranging from 2.78–3.20 Å. In the second Ho3+ site, Ho3+ is bonded to six Se2- atoms to form distorted HoSe6 octahedra that share corners with three equivalent MgSe4 trigonal pyramids, edges with two equivalent HoSe6 octahedra, and a faceface with one MgSe4 trigonal pyramid. There are a spread of Ho–Se bond distances ranging from 2.67–2.96 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four Ho3+ atoms. In the second Se2- site, Se2- is bonded in a T-shaped geometry to one Mg2+ and two Ho3+ atoms. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ho3+ atoms.
DOI: 10.17188/1655486
title: Materials Data on Fe5Si2B by Materials Project

description: Fe5BSi2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Fe+2.20+ sites. In the first Fe+2.20+ site, Fe+2.20+ is bonded in a 6-coordinate geometry to two equivalent B3- and four equivalent Si4- atoms. Both Fe–B bond lengths are 2.21 Å. There are a spread of Fe–Si bond distances ranging from 2.30–2.60 Å. In the second Fe+2.20+ site, Fe+2.20+ is bonded in a distorted hexagonal planar geometry to two equivalent Fe+2.20+ and four equivalent Si4- atoms. Both Fe–Fe bond lengths are 2.21 Å. All Fe–Si bond lengths are 2.33 Å. B3- is bonded in a 10-coordinate geometry to eight equivalent Fe+2.20+ and two equivalent B3- atoms. Both B–B bond lengths are 2.21 Å. Si4- is bonded in a 10-coordinate geometry to ten Fe+2.20+ atoms.
DOI: 10.17188/1655488
title: Materials Data on Ge3Bi5N9 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: 10.17188/1655489
title: Materials Data on NaCd2(GeO3)3 by Materials Project

description: NaCd2(GeO3)3 is Esseneite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.93 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six GeO4 tetrahedra and edges with four CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.29–2.43 Å. In the second Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six GeO4 tetrahedra and edges with four CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.29–2.42 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with four CdO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. In the second Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with four CdO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of Ge–O bond distances ranging from 1.75–1.80 Å. In the third Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with four CdO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. There are nine inequivalent O sites. In the first O site, O is bonded to three Cd and one Ge atom to form distorted OCd3Ge tetrahedra that share corners with two equivalent OCd3Ge tetrahedra, a cornercorner with one ONaCd2Ge trigonal pyramid, edges with two OCd3Ge tetrahedra, and an edgeedge with one ONaCd2Ge trigonal pyramid. In the second O site, O is bonded to three Cd and one Ge atom to form distorted OCd3Ge tetrahedra that share corners with two equivalent OCd3Ge tetrahedra, corners with three equivalent ONaCd2Ge trigonal pyramids, and edges with two OCd3Ge tetrahedra. In the third O site, O is bonded in a 3-coordinate geometry to one Na and two Ge atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent Na and two Ge atoms. In the fifth O site, O is bonded in a trigonal planar geometry to two Cd and one Ge atom. In the sixth O site, O is bonded to one Na, two Cd, and one Ge atom to form a mixture of distorted corner and edge-sharing ONaCd2Ge trigonal pyramids. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Cd, and one Ge atom. In the eighth O site, O is bonded in a distorted T-shaped geometry to one Na, one Cd, and one Ge atom. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na and two Ge atoms.
DOI: 10.17188/1655490
title: Materials Data on La(SiPt)2 by Materials Project

description: LaPt2Si2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La2+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are four shorter (3.25 Å) and four longer (3.30 Å) La–Si bond lengths. There are two inequivalent Pt3+ sites. In the first Pt3+ site, Pt3+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing PtSi4 tetrahedra. All Pt–Si bond lengths are 2.52 Å. In the second Pt3+ site, Pt3+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are four shorter (2.47 Å) and one longer (2.48 Å) Pt–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 4-coordinate geometry to four equivalent La2+ and four equivalent Pt3+ atoms. In the second Si4- site, Si4- is bonded in a 5-coordinate geometry to four equivalent La2+ and five Pt3+ atoms.
DOI: 10.17188/1655491
title: Materials Data on VCo3(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
DOI: 10.17188/1655492
title: Materials Data on Li2CoOF3 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