cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1743282
title: Materials Data on Dy2Fe4Si9 by Materials Project

description: Dy2Fe4Si9 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to three equivalent Fe and eight Si atoms. All Dy–Fe bond lengths are 3.20 Å. There are a spread of Dy–Si bond distances ranging from 2.86–3.18 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 7-coordinate geometry to ten Si atoms. There are a spread of Fe–Si bond distances ranging from 2.31–2.69 Å. In the second Fe site, Fe is bonded in a 10-coordinate geometry to three equivalent Dy and seven Si atoms. There are a spread of Fe–Si bond distances ranging from 2.31–2.46 Å. There are five inequivalent Si sites. In the first Si site, Si is bonded in a 11-coordinate geometry to one Dy, four equivalent Fe, and six Si atoms. There are three shorter (2.50 Å) and three longer (2.65 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 4-coordinate geometry to one Dy, four equivalent Fe, and six Si atoms. There are three shorter (2.64 Å) and three longer (2.66 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 10-coordinate geometry to three equivalent Dy, three equivalent Fe, and four Si atoms. The Si–Si bond length is 2.40 Å. In the fourth Si site, Si is bonded in a 6-coordinate geometry to three equivalent Dy, three equivalent Fe, and three equivalent Si atoms. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six equivalent Fe and eight Si atoms.
DOI: 10.17188/1743283
title: Materials Data on U6Al43Mo4 by Materials Project

description: U6Mo4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to one U, one Mo, and fifteen Al atoms. The U–U bond length is 3.13 Å. The U–Mo bond length is 3.64 Å. There are a spread of U–Al bond distances ranging from 3.05–3.50 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted q6 geometry to two equivalent U and ten Al atoms. There are a spread of Mo–Al bond distances ranging from 2.58–2.71 Å. In the second Mo site, Mo is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.68 Å) and six longer (2.86 Å) Mo–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one U, two Mo, and three equivalent Al atoms. There are one shorter (2.73 Å) and two longer (2.87 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent U and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.04 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent U, one Mo, and three Al atoms. There are one shorter (2.70 Å) and one longer (2.87 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent Mo atoms. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent U, one Mo, and nine Al atoms. Both Al–Al bond lengths are 3.00 Å. In the sixth Al site, Al is bonded to three equivalent U and nine Al atoms to form a mixture of corner and face-sharing AlU3Al9 cuboctahedra. All Al–Al bond lengths are 2.82 Å. In the seventh Al site, Al is bonded in a distorted single-bond geometry to two equivalent U, one Mo, and two equivalent Al atoms.
DOI: 10.17188/1743284
title: Materials Data on Dy2CI3 by Materials Project

description: Dy2CI3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 1-coordinate geometry to three C3- and four I1- atoms. There are a spread of Dy–C bond distances ranging from 2.27–2.61 Å. There are a spread of Dy–I bond distances ranging from 3.11–3.31 Å. In the second Dy3+ site, Dy3+ is bonded to three C3- and four I1- atoms to form distorted DyC3I4 pentagonal bipyramids that share a cornercorner with one DyCI5 octahedra, a cornercorner with one CDy4C square pyramid, edges with two equivalent DyCI5 octahedra, and an edgeedge with one DyC3I4 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.50 Å) and one longer (2.63 Å) Dy–C bond lengths. There are a spread of Dy–I bond distances ranging from 3.13–3.40 Å. In the third Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to two equivalent C3- and five I1- atoms. There are one shorter (2.39 Å) and one longer (2.40 Å) Dy–C bond lengths. There are a spread of Dy–I bond distances ranging from 3.10–3.62 Å. In the fourth Dy3+ site, Dy3+ is bonded to one C3- and five I1- atoms to form a mixture of distorted edge and corner-sharing DyCI5 octahedra. The Dy–C bond length is 2.23 Å. There are a spread of Dy–I bond distances ranging from 3.07–3.23 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 6-coordinate geometry to five Dy3+ and one C3- atom. The C–C bond length is 1.42 Å. In the second C3- site, C3- is bonded to four Dy3+ and one C3- atom to form distorted CDy4C square pyramids that share a cornercorner with one DyC3I4 pentagonal bipyramid and an edgeedge with one CDy4C square pyramid. The C–C bond length is 1.44 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three Dy3+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to three Dy3+ atoms. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to three Dy3+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to three Dy3+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to three Dy3+ atoms. In the sixth I1- site, I1- is bonded in a distorted T-shaped geometry to three Dy3+ atoms.
DOI: 10.17188/1743285
title: Materials Data on CsMg6Bi by Materials Project

description: CsMg6Bi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded to ten Mg and two equivalent Bi atoms to form a mixture of face and corner-sharing CsMg10Bi2 cuboctahedra. There are a spread of Cs–Mg bond distances ranging from 3.50–3.62 Å. Both Cs–Bi bond lengths are 3.57 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Cs, seven Mg, and two equivalent Bi atoms. There are a spread of Mg–Mg bond distances ranging from 3.29–3.51 Å. There are one shorter (3.54 Å) and one longer (3.66 Å) Mg–Bi bond lengths. In the second Mg site, Mg is bonded in a 9-coordinate geometry to two equivalent Cs, three Mg, and two equivalent Bi atoms. The Mg–Mg bond length is 3.19 Å. Both Mg–Bi bond lengths are 3.32 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Cs and six Mg atoms. In the fourth Mg site, Mg is bonded in a distorted water-like geometry to four equivalent Mg and two equivalent Bi atoms. Both Mg–Bi bond lengths are 3.46 Å. Bi is bonded in a 12-coordinate geometry to two equivalent Cs and ten Mg atoms.
DOI: 10.17188/1743286
title: Materials Data on MnO2 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: 10.17188/1743287
title: Materials Data on Ca8Ti3Mn5O21 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: 10.17188/1743288
title: Materials Data on Li(TiS2)2 by Materials Project

description: LiTi2S4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve equivalent TiS6 octahedra, edges with two equivalent LiS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Li–S bond distances ranging from 2.58–2.69 Å. Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with six equivalent TiS6 octahedra, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Ti–S bond distances ranging from 2.39–2.56 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three equivalent Ti+3.50+ atoms. In the second S2- site, S2- is bonded to two equivalent Li1+ and three equivalent Ti+3.50+ atoms to form a mixture of distorted edge and corner-sharing SLi2Ti3 trigonal bipyramids.
DOI: 10.17188/1743289
title: Materials Data on V6H4O13 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: 10.17188/1743290
title: Materials Data on Nd3Ru by Materials Project

description: Nd3Ru is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 2-coordinate geometry to three equivalent Ru atoms. There are a spread of Nd–Ru bond distances ranging from 2.90–3.45 Å. In the second Nd site, Nd is bonded in a bent 150 degrees geometry to two equivalent Ru atoms. There are one shorter (2.86 Å) and one longer (2.89 Å) Nd–Ru bond lengths. Ru is bonded in a 6-coordinate geometry to eight Nd atoms.
DOI: 10.17188/1743291
title: Materials Data on Ho6Zn23 by Materials Project

description: Ho6Zn23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to twelve Zn atoms. There are a spread of Ho–Zn bond distances ranging from 3.08–3.22 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Ho and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–2.82 Å. In the second Zn site, Zn is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Zn–Zn bond lengths are 2.69 Å. In the third Zn site, Zn is bonded to four equivalent Ho and eight Zn atoms to form a mixture of face and corner-sharing ZnHo4Zn8 cuboctahedra. All Zn–Zn bond lengths are 2.77 Å. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to three equivalent Ho and seven Zn atoms.
DOI: 10.17188/1743292
title: Materials Data on CeMnO3 by Materials Project

description: CeMnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce4+ is bonded to twelve equivalent O2- atoms to form CeO12 cuboctahedra that share corners with twelve equivalent CeO12 cuboctahedra, faces with six equivalent CeO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. All Ce–O bond lengths are 2.77 Å. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with eight equivalent CeO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 1.96 Å. O2- is bonded in a distorted linear geometry to four equivalent Ce4+ and two equivalent Mn2+ atoms.
DOI: 10.17188/1743293
title: Materials Data on Ho4Ga12Ni by Materials Project

description: Ho4NiGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ho is bonded to twelve Ga atoms to form HoGa12 cuboctahedra that share corners with twelve equivalent HoGa12 cuboctahedra, edges with twelve equivalent GaHo4Ga8 cuboctahedra, faces with six equivalent HoGa12 cuboctahedra, faces with six equivalent GaHo4Ga8 cuboctahedra, and faces with two equivalent NiGa6 octahedra. There are six shorter (3.03 Å) and six longer (3.05 Å) Ho–Ga bond lengths. Ni is bonded to six equivalent Ga atoms to form NiGa6 octahedra that share corners with twenty-four equivalent GaHo4Ga8 cuboctahedra and faces with eight equivalent HoGa12 cuboctahedra. All Ni–Ga bond lengths are 2.49 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Ho and eight Ga atoms to form distorted GaHo4Ga8 cuboctahedra that share corners with four equivalent GaHo4Ga8 cuboctahedra, corners with four equivalent NiGa6 octahedra, edges with eight equivalent HoGa12 cuboctahedra, edges with eight equivalent GaHo4Ga8 cuboctahedra, faces with four equivalent HoGa12 cuboctahedra, and faces with six equivalent GaHo4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 50°. There are four shorter (2.80 Å) and four longer (3.03 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent Ho, one Ni, and four equivalent Ga atoms.
DOI: 10.17188/1743294
title: Materials Data on Ca2P2O11 by Materials Project

description: Ca2P2O11 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Ca2P2O11 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.33–3.00 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.20–3.00 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.71 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two P atoms. In the second O site, O is bonded in a 3-coordinate geometry to two Ca and one P atom. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one P atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one Ca and one O atom. The O–O bond length is 1.24 Å. In the seventh O site, O is bonded to three Ca and one P atom to form distorted corner-sharing OCa3P trigonal pyramids. In the eighth O site, O is bonded in an L-shaped geometry to one Ca and one O atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one P atom. In the tenth O site, O is bonded in a single-bond geometry to one O atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Ca and one P atom.
DOI: 10.17188/1743295
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is Low Tridymite-like structured and crystallizes in the tetragonal P4_2/nbc space group. The structure is three-dimensional. Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. All Ce–Se bond lengths are 2.72 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the third Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms.
DOI: 10.17188/1743296
title: Materials Data on Nb4AgBi5O18 by Materials Project

description: Bi5AgNb4O18 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 23–34°. There are a spread of Nb–O bond distances ranging from 1.88–2.23 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–34°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. Ag1+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.47–2.76 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.72 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.62 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.57 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Nb5+, one Ag1+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+, one Ag1+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nb5+, one Ag1+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nb5+, one Ag1+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Nb5+ and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and one Ag1+ atom. In the tenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra.
DOI: 10.17188/1743297
title: Materials Data on Mn2P2C12S(O2F3)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: 10.17188/1743298
title: Materials Data on Li2ReN2 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: 10.17188/1743299
title: Materials Data on YErAl6 by Materials Project

description: ErYAl6 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with six equivalent ErAl12 cuboctahedra, faces with three equivalent ErAl12 cuboctahedra, and faces with five YAl12 cuboctahedra. There are a spread of Er–Al bond distances ranging from 3.07–3.12 Å. In the second Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with six equivalent ErAl12 cuboctahedra, a faceface with one ErAl12 cuboctahedra, and faces with seven YAl12 cuboctahedra. There are a spread of Er–Al bond distances ranging from 3.07–3.12 Å. In the third Er site, Er is bonded to twelve Al atoms to form distorted ErAl12 cuboctahedra that share corners with three equivalent YAl12 cuboctahedra, corners with six equivalent ErAl12 cuboctahedra, faces with three equivalent YAl12 cuboctahedra, and faces with four ErAl12 cuboctahedra. There are six shorter (3.01 Å) and six longer (3.13 Å) Er–Al bond lengths. There are three inequivalent Y sites. In the first Y site, Y is bonded to twelve Al atoms to form distorted YAl12 cuboctahedra that share corners with nine YAl12 cuboctahedra, faces with three equivalent YAl12 cuboctahedra, and faces with four ErAl12 cuboctahedra. There are a spread of Y–Al bond distances ranging from 3.02–3.13 Å. In the second Y site, Y is bonded to twelve Al atoms to form distorted YAl12 cuboctahedra that share corners with nine YAl12 cuboctahedra and faces with seven ErAl12 cuboctahedra. There are six shorter (3.02 Å) and six longer (3.13 Å) Y–Al bond lengths. In the third Y site, Y is bonded to twelve Al atoms to form distorted YAl12 cuboctahedra that share corners with three equivalent ErAl12 cuboctahedra, corners with six equivalent YAl12 cuboctahedra, faces with three equivalent YAl12 cuboctahedra, and faces with four ErAl12 cuboctahedra. There are six shorter (3.03 Å) and six longer (3.13 Å) Y–Al bond lengths. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to two Er, two equivalent Y, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.88 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to one Er, three Y, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.87 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to three Er, one Y, and six Al atoms. There are two shorter (2.73 Å) and two longer (2.87 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 10-coordinate geometry to one Er, three Y, and six Al atoms. There are two shorter (2.73 Å) and two longer (2.87 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 12-coordinate geometry to three Er, one Y, and four Al atoms. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, two Y, and four Al atoms.
DOI: 10.17188/1743300
title: Materials Data on Ba2GaAsSe5 by Materials Project

description: Ba2GaAsSe5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.42–3.51 Å. Ga3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ga–Se bond distances ranging from 2.38–2.47 Å. As3+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are one shorter (2.44 Å) and two longer (2.50 Å) As–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four equivalent Ba2+ and one As3+ atom to form distorted SeBa4As square pyramids that share corners with four equivalent SeBa4As square pyramids and edges with four equivalent SeBa4Ga square pyramids. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Ga3+, and one As3+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Ga3+ atom. In the fourth Se2- site, Se2- is bonded to four equivalent Ba2+ and one Ga3+ atom to form distorted SeBa4Ga square pyramids that share corners with four equivalent SeBa4Ga square pyramids and edges with four equivalent SeBa4As square pyramids.
DOI: 10.17188/1743301
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