cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1743001
title: Materials Data on In(BiSe2)3 by Materials Project

description: InBiSe3Bi2Se3 is MAX Phase-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Bi2Se3 sheets oriented in the (0, 0, 1) direction and three InBiSe3 sheets oriented in the (0, 0, 1) direction. In each Bi2Se3 sheet, there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.88 Å) and three longer (3.09 Å) Bi–Se bond lengths. In the second Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.88 Å) and three longer (3.11 Å) Bi–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the third Se2- site, Se2- is bonded to six Bi3+ atoms to form edge-sharing SeBi6 octahedra. In each InBiSe3 sheet, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with three equivalent BiSe6 octahedra, edges with three equivalent BiSe6 octahedra, and edges with six equivalent InSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.73 Å) and three longer (3.01 Å) In–Se bond lengths. Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with three equivalent InSe6 octahedra, edges with three equivalent InSe6 octahedra, and edges with six equivalent BiSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.88 Å) and three longer (3.12 Å) Bi–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In3+ atoms. In the third Se2- site, Se2- is bonded to three equivalent In3+ and three equivalent Bi3+ atoms to form edge-sharing SeIn3Bi3 octahedra.
DOI: 10.17188/1743002
title: Materials Data on SrMg by Materials Project

description: SrMg crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to eight Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.45–3.90 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to six Mg atoms. There are two shorter (3.58 Å) and four longer (3.73 Å) Sr–Mg bond lengths. In the third Sr site, Sr is bonded in a 6-coordinate geometry to eight Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.63–4.12 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a body-centered cubic geometry to eight Sr atoms. In the second Mg site, Mg is bonded in a 10-coordinate geometry to eight Sr and two equivalent Mg atoms. Both Mg–Mg bond lengths are 3.21 Å. In the third Mg site, Mg is bonded in a body-centered cubic geometry to six Sr and two equivalent Mg atoms.
DOI: 10.17188/1743003
title: Materials Data on Ni2N11Cl8 by Materials Project

description: NiCl4NiNCl4(N2)5 crystallizes in the orthorhombic Pmmm space group. The structure is one-dimensional and consists of four ammonia molecules; two triazane molecules; one NiCl4 cluster; and one NiNCl4 ribbon oriented in the (1, 0, 0) direction. In the NiCl4 cluster, Ni+2.50+ is bonded in a square co-planar geometry to four equivalent Cl1- atoms. All Ni–Cl bond lengths are 2.20 Å. Cl1- is bonded in a single-bond geometry to one Ni+2.50+ atom. In the NiNCl4 ribbon, Ni+2.50+ is bonded in a distorted square co-planar geometry to four equivalent Cl1- atoms. All Ni–Cl bond lengths are 2.27 Å. N+0.27+ is bonded in a square co-planar geometry to four equivalent Cl1- atoms. All N–Cl bond lengths are 2.14 Å. Cl1- is bonded in an L-shaped geometry to one Ni+2.50+ and one N+0.27+ atom.
DOI: 10.17188/1743004
title: Materials Data on Mg7(SiO4)4 by Materials Project

description: Mg7(SiO4)4 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.28 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.16 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with seven MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.14 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four SiO4 tetrahedra, and edges with five MgO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Mg–O bond distances ranging from 2.07–2.18 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four SiO4 tetrahedra, and edges with six MgO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Mg–O bond distances ranging from 2.05–2.13 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with nine MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Si–O bond distances ranging from 1.63–1.73 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with nine MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of Si–O bond distances ranging from 1.64–1.71 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the second O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the third O site, O is bonded in a 3-coordinate geometry to two Mg and one Si atom. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fifth O site, O is bonded in a see-saw-like geometry to four Mg atoms. In the sixth O site, O is bonded in a trigonal planar geometry to one Mg and two Si atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Mg and one Si atom. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom.
DOI: 10.17188/1743005
title: Materials Data on GaFe(BiO3)2 by Materials Project

description: FeGa(BiO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent FeO5 trigonal bipyramids and corners with two equivalent GaO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.90–1.96 Å. Ga3+ is bonded to five O2- atoms to form distorted GaO5 trigonal bipyramids that share corners with two equivalent FeO5 trigonal bipyramids and corners with two equivalent GaO5 trigonal bipyramids. There are a spread of Ga–O bond distances ranging from 1.84–2.01 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.79 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.80 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ga3+ and three Bi3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+ and three Bi3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ga3+ and two Bi3+ atoms to form distorted corner-sharing OGa2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Fe3+, one Ga3+, and two equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Fe3+, one Ga3+, and two equivalent Bi3+ atoms.
DOI: 10.17188/1743007
title: Materials Data on Ca5Bi6(Cl3O2)4 by Materials Project

description: Ca5Bi6(O2Cl3)4 is Esseneite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Ca–O bond lengths are 2.39 Å. There are two shorter (3.05 Å) and two longer (3.16 Å) Ca–Cl bond lengths. In the second Ca2+ site, Ca2+ is bonded to six Cl1- atoms to form a mixture of corner and edge-sharing CaCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Ca–Cl bond distances ranging from 2.59–3.02 Å. In the third Ca2+ site, Ca2+ is bonded to six Cl1- atoms to form a mixture of corner and edge-sharing CaCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ca–Cl bond distances ranging from 2.67–2.79 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and one Cl1- atom. There are two shorter (2.28 Å) and two longer (2.30 Å) Bi–O bond lengths. The Bi–Cl bond length is 3.09 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and two equivalent Cl1- atoms. All Bi–O bond lengths are 2.30 Å. Both Bi–Cl bond lengths are 3.15 Å. O2- is bonded to one Ca2+ and three Bi3+ atoms to form a mixture of corner and edge-sharing OCaBi3 tetrahedra. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a square co-planar geometry to four Ca2+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ca2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Ca2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a T-shaped geometry to three Ca2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Ca2+ atoms.
DOI: 10.17188/1743008
title: Materials Data on Fe2CuN2 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: 10.17188/1743009
title: Materials Data on Yb2CdGe2 by Materials Project

description: Yb2CdGe2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Yb is bonded in a 6-coordinate geometry to four equivalent Cd and six equivalent Ge atoms. All Yb–Cd bond lengths are 3.49 Å. There are two shorter (3.04 Å) and four longer (3.11 Å) Yb–Ge bond lengths. Cd is bonded to eight equivalent Yb and four equivalent Ge atoms to form a mixture of distorted corner and face-sharing CdYb8Ge4 cuboctahedra. All Cd–Ge bond lengths are 2.91 Å. Ge is bonded in a 9-coordinate geometry to six equivalent Yb, two equivalent Cd, and one Ge atom. The Ge–Ge bond length is 2.57 Å.
DOI: 10.17188/1743010
title: Materials Data on UGa5Rh by Materials Project

description: URhGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U is bonded to twelve Ga atoms to form distorted UGa12 cuboctahedra that share corners with four equivalent UGa12 cuboctahedra, faces with four equivalent UGa12 cuboctahedra, and faces with four equivalent GaU4Ga8 cuboctahedra. There are eight shorter (2.96 Å) and four longer (3.06 Å) U–Ga bond lengths. Rh is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Rh–Ga bond lengths are 2.56 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent U and eight equivalent Ga atoms to form GaU4Ga8 cuboctahedra that share corners with four equivalent GaU4Ga8 cuboctahedra, faces with four equivalent UGa12 cuboctahedra, and faces with four equivalent GaU4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.96 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent U, two equivalent Rh, and two equivalent Ga atoms.
DOI: 10.17188/1743011
title: Materials Data on YUTe6 by Materials Project

description: UYTe6 crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two UYTe6 sheets oriented in the (0, 1, 0) direction. U3+ is bonded in a 9-coordinate geometry to nine Te1- atoms. There are five shorter (3.22 Å) and four longer (3.23 Å) U–Te bond lengths. Y3+ is bonded in a 9-coordinate geometry to nine Te1- atoms. There are a spread of Y–Te bond distances ranging from 3.25–3.28 Å. There are six inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 2-coordinate geometry to two equivalent Y3+ and four equivalent Te1- atoms. All Te–Te bond lengths are 3.09 Å. In the second Te1- site, Te1- is bonded in a 2-coordinate geometry to two equivalent U3+ and four equivalent Te1- atoms. All Te–Te bond lengths are 3.09 Å. In the third Te1- site, Te1- is bonded in a 5-coordinate geometry to four equivalent U3+ and one Y3+ atom. In the fourth Te1- site, Te1- is bonded in a 5-coordinate geometry to one U3+ and four equivalent Y3+ atoms. In the fifth Te1- site, Te1- is bonded in a 2-coordinate geometry to two equivalent U3+ and four equivalent Te1- atoms. In the sixth Te1- site, Te1- is bonded in a 6-coordinate geometry to two equivalent Y3+ and four equivalent Te1- atoms.
DOI: 10.17188/1743012
title: Materials Data on KH3(SeO3)2 by Materials Project

description: KH3(SeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two KH3(SeO3)2 sheets oriented in the (0, 1, 0) direction. K1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The K–H bond length is 2.78 Å. There are a spread of K–O bond distances ranging from 2.80–3.14 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.57 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to one K1+ and two O2- atoms. There is one shorter (1.05 Å) and one longer (1.52 Å) H–O bond length. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.82 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.81 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one H1+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one H1+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one H1+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one H1+, and one Se4+ atom.
DOI: 10.17188/1743013
title: Materials Data on LiFePCO7 by Materials Project

description: LiFeCPO7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded to five O atoms to form LiO5 trigonal bipyramids that share corners with two equivalent PO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.20 Å. Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with four equivalent PO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.92–2.23 Å. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.26–1.30 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent FeO6 octahedra and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one C atom. In the second O site, O is bonded in a T-shaped geometry to one Li, one Fe, and one C atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Li and one C atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom.
DOI: 10.17188/1743014
title: Materials Data on Na3Yb by Materials Project

description: Na3Yb is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to eight equivalent Na and four equivalent Yb atoms to form NaNa8Yb4 cuboctahedra that share corners with twelve equivalent NaNa8Yb4 cuboctahedra, edges with eight equivalent YbNa12 cuboctahedra, edges with sixteen equivalent NaNa8Yb4 cuboctahedra, faces with four equivalent YbNa12 cuboctahedra, and faces with fourteen equivalent NaNa8Yb4 cuboctahedra. All Na–Na bond lengths are 3.80 Å. All Na–Yb bond lengths are 3.80 Å. Yb is bonded to twelve equivalent Na atoms to form YbNa12 cuboctahedra that share corners with twelve equivalent YbNa12 cuboctahedra, edges with twenty-four equivalent NaNa8Yb4 cuboctahedra, faces with six equivalent YbNa12 cuboctahedra, and faces with twelve equivalent NaNa8Yb4 cuboctahedra.
DOI: 10.17188/1743015
title: Materials Data on BiBOF4 by Materials Project

description: BBiOF4 crystallizes in the orthorhombic Aem2 space group. The structure is two-dimensional and consists of one BBiOF4 sheet oriented in the (0, 0, 1) direction. B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.34–1.51 Å. Bi3+ is bonded in a 2-coordinate geometry to four equivalent O2- and three F1- atoms. There are two shorter (2.22 Å) and two longer (2.71 Å) Bi–O bond lengths. There are one shorter (2.43 Å) and two longer (2.77 Å) Bi–F bond lengths. O2- is bonded in a 2-coordinate geometry to four equivalent Bi3+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ and one Bi3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one B3+ and one Bi3+ atom.
DOI: 10.17188/1743016
title: Materials Data on RbUH2SeO7F by Materials Project

description: RbUH2SeO7F crystallizes in the orthorhombic Pnma 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 nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.51 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.03–3.42 Å. U6+ is bonded to five O2- and two equivalent F1- atoms to form distorted UO5F2 pentagonal bipyramids that share corners with two equivalent UO5F2 pentagonal bipyramids and corners with three equivalent SeO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.42 Å. There are one shorter (2.31 Å) and one longer (2.34 Å) U–F bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to 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 0.98 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent UO5F2 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.64–1.70 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one U6+, and one Se6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one U6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one U6+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to two Rb1+ and two equivalent H1+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to two equivalent Rb1+ and two equivalent H1+ atoms. F1- is bonded in a distorted bent 150 degrees geometry to two equivalent U6+ atoms.
DOI: 10.17188/1743017
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is High (Orthorhombic) Tridymite-like structured and crystallizes in the orthorhombic Pccn 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 2.71 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms. In the third Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms.
DOI: 10.17188/1743018
title: Materials Data on LaMgFeNiO6 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