cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1686796
title: Materials Data on AlTl2Cu3Se4 by Materials Project

description: Cu3Tl2AlSe4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.54 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and edges with four equivalent AlSe4 tetrahedra. All Cu–Se bond lengths are 2.50 Å. Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.20 Å) and four longer (4.04 Å) Tl–Se bond lengths. Al3+ is bonded to four equivalent Se2- atoms to form AlSe4 tetrahedra that share corners with four equivalent AlSe4 tetrahedra and edges with four equivalent CuSe4 tetrahedra. All Al–Se bond lengths are 2.50 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Cu1+, four equivalent Tl1+, and two equivalent Al3+ atoms. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to four equivalent Cu1+ and four equivalent Tl1+ atoms.
DOI: 10.17188/1686797
title: Materials Data on RbEuCl3 by Materials Project

description: RbEuCl3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with eight equivalent EuCl6 octahedra. All Rb–Cl bond lengths are 4.00 Å. Eu2+ is bonded to six equivalent Cl1- atoms to form EuCl6 octahedra that share corners with six equivalent EuCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Eu–Cl bond lengths are 2.83 Å. Cl1- is bonded in a linear geometry to four equivalent Rb1+ and two equivalent Eu2+ atoms.
DOI: 10.17188/1686798
title: Materials Data on VReO4 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: 10.17188/1686799
title: Materials Data on ZnH8C2S2(IN2)2 by Materials Project

description: ZnC2H8S2(N2I)2 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ZnC2H8S2(N2I)2 clusters. Zn2+ is bonded in a tetrahedral geometry to two S2- and two I1- atoms. There are one shorter (2.35 Å) and one longer (2.39 Å) Zn–S bond lengths. There are one shorter (2.64 Å) and one longer (2.65 Å) Zn–I bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.72 Å. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.33 Å. The C–S bond length is 1.73 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Zn2+ and one C4+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Zn2+ and one C4+ atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Zn2+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Zn2+ atom.
DOI: 10.17188/1686800
title: Materials Data on Ca5(BN2)3 by Materials Project

description: Ca5(BN2)3 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six equivalent N+2.17- atoms to form a mixture of distorted edge, face, and corner-sharing CaN6 octahedra. The corner-sharing octahedral tilt angles are 22°. All Ca–N bond lengths are 2.66 Å. In the second Ca2+ site, Ca2+ is bonded to six equivalent N+2.17- atoms to form face-sharing CaN6 octahedra. All Ca–N bond lengths are 2.35 Å. B1+ is bonded in a linear geometry to two equivalent N+2.17- atoms. Both B–N bond lengths are 1.35 Å. N+2.17- is bonded in a 1-coordinate geometry to five Ca2+ and one B1+ atom.
DOI: 10.17188/1686801
title: Materials Data on LiGaPO5 by Materials Project

description: LiGaPO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.97–2.55 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.82 Å) and two longer (2.06 Å) Ga–O bond length. In the second Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with two equivalent PO4 tetrahedra and edges with two equivalent PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.95–2.19 Å. P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one GaO6 octahedra and an edgeedge with one GaO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ga, and one P atom. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent Li, one Ga, and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one Li, one Ga, and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Ga and one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Li and one Ga atom.
DOI: 10.17188/1686802
title: Materials Data on Na8ThU(MoO4)8 by Materials Project

description: Na8UTh(MoO4)8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six MoO4 tetrahedra and edges with two equivalent NaO6 pentagonal pyramids. There are a spread of Na–O bond distances ranging from 2.39–2.60 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six MoO4 tetrahedra and edges with two equivalent NaO6 pentagonal pyramids. There are a spread of Na–O bond distances ranging from 2.39–2.57 Å. U4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.38 Å) U–O bond lengths. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.43 Å) Th–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six NaO6 pentagonal pyramids. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six NaO6 pentagonal pyramids. There are a spread of Mo–O bond distances ranging from 1.76–1.86 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one U4+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Th4+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Th4+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one U4+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one Mo6+ atom.
DOI: 10.17188/1686803
title: Materials Data on Sn3N3F11 by Materials Project

description: Sn3N3F11 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to one N+0.33- and five F1- atoms to form distorted SnNF5 octahedra that share a cornercorner with one SnNF5 octahedra and an edgeedge with one SnF6 octahedra. The corner-sharing octahedral tilt angles are 50°. The Sn–N bond length is 2.40 Å. There are a spread of Sn–F bond distances ranging from 1.93–2.14 Å. In the second Sn4+ site, Sn4+ is bonded to six F1- atoms to form edge-sharing SnF6 octahedra. There are two shorter (1.92 Å) and four longer (2.10 Å) Sn–F bond lengths. There are two inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of N–F bond distances ranging from 2.85–2.97 Å. In the second N+0.33- site, N+0.33- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and one N+0.33- atom. The N–N bond length is 1.15 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Sn4+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Sn4+ and one N+0.33- atom. In the third F1- site, F1- is bonded in a distorted water-like geometry to two Sn4+ and one N+0.33- atom. In the fourth F1- site, F1- is bonded in a distorted water-like geometry to two Sn4+ and one N+0.33- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sn4+ atom.
DOI: 10.17188/1686804
title: Materials Data on YZnSi by Materials Project

description: YZnSi is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Y is bonded to six equivalent Zn and six equivalent Si atoms to form a mixture of edge and face-sharing YZn6Si6 cuboctahedra. All Y–Zn bond lengths are 3.13 Å. All Y–Si bond lengths are 3.13 Å. Zn is bonded in a distorted trigonal planar geometry to six equivalent Y and three equivalent Si atoms. All Zn–Si bond lengths are 2.38 Å. Si is bonded in a distorted trigonal planar geometry to six equivalent Y and three equivalent Zn atoms.
DOI: 10.17188/1686805
title: Materials Data on ZnSiNi2 by Materials Project

description: ZnNi2Si crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one Ni2Si sheet oriented in the (0, 0, 1) direction and one zinc molecule. In the Ni2Si sheet, Ni1+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Ni–Si bond lengths are 2.35 Å. Si4- is bonded in a body-centered cubic geometry to eight equivalent Ni1+ atoms.
DOI: 10.17188/1686806
title: Materials Data on Mn2NbC8(NO)8 by Materials Project

description: Nb(MnC4(N2O)2)2(O2)2 crystallizes in the tetragonal I4/m space group. The structure is zero-dimensional and consists of four 1,2,3,4-tetraoxacyclobutane molecules; four niobium molecules; and eight MnC4(N2O)2 clusters. In each MnC4(N2O)2 cluster, Mn2+ is bonded in an octahedral geometry to four N3- and two O2- atoms. There are two shorter (2.02 Å) and two longer (2.03 Å) Mn–N bond lengths. There is one shorter (1.65 Å) and one longer (1.68 Å) Mn–O bond length. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Mn2+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one C4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mn2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mn2+ atom.
DOI: 10.17188/1686807
title: Materials Data on RbMoPO6 by Materials Project

description: RbMoPO6 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.44 Å. Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.73–2.24 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 37–44°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo6+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Mo6+, and one P5+ atom.
DOI: 10.17188/1686808
title: Materials Data on CsSc(SO4)2 by Materials Project

description: CsSc(SO4)2 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Cs1+ is bonded to twelve O2- atoms to form distorted CsO12 cuboctahedra that share edges with six equivalent CsO12 cuboctahedra, edges with six equivalent SO4 tetrahedra, and faces with two equivalent ScO6 octahedra. There are six shorter (3.25 Å) and six longer (3.57 Å) Cs–O bond lengths. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent SO4 tetrahedra and faces with two equivalent CsO12 cuboctahedra. All Sc–O bond lengths are 2.10 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent ScO6 octahedra and edges with three equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 23°. There is one shorter (1.46 Å) and three longer (1.49 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Sc3+, and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one S6+ atom.
DOI: 10.17188/1686810
title: Materials Data on VF4 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: 10.17188/1686811
title: Materials Data on La2CuSe2O by Materials Project

description: La2CuSe2O crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one La2CuSe2O ribbon oriented in the (0, 0, 1) direction. La+2.50+ is bonded in a linear geometry to one Se2- and one O2- atom. The La–Se bond length is 2.83 Å. The La–O bond length is 2.12 Å. Cu1+ is bonded in a linear geometry to two equivalent Se2- atoms. Both Cu–Se bond lengths are 2.22 Å. Se2- is bonded in a linear geometry to one La+2.50+ and one Cu1+ atom. O2- is bonded in a linear geometry to two equivalent La+2.50+ atoms.
DOI: 10.17188/1686813
title: Materials Data on Mn2Se3(NO6)2 by Materials Project

description: Mn2(SeO4)3N2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of eight ammonia molecules and one Mn2(SeO4)3 framework. In the Mn2(SeO4)3 framework, there are two inequivalent Mn7+ sites. In the first Mn7+ site, Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent SeO4 tetrahedra. There are three shorter (2.03 Å) and three longer (2.06 Å) Mn–O bond lengths. In the second Mn7+ site, Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent SeO4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.06 Å) Mn–O bond lengths. Se is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn7+ and one Se atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn7+ and one Se atom. In the third O2- site, O2- is bonded in a linear geometry to one Mn7+ and one Se atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one Se atom.
DOI: 10.17188/1686814
title: Materials Data on ErCdAu2 by Materials Project

description: ErAu2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Er–Au bond lengths are 3.01 Å. Au is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Cd atoms. All Au–Cd bond lengths are 3.01 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1686815
title: Materials Data on ScAlNi by Materials Project

description: ScNiAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to three equivalent Sc, five Ni, and seven Al atoms. All Sc–Sc bond lengths are 3.13 Å. There are three shorter (2.82 Å) and two longer (3.08 Å) Sc–Ni bond lengths. There are a spread of Sc–Al bond distances ranging from 2.99–3.07 Å. In the second Sc site, Sc is bonded in a 12-coordinate geometry to four Sc, seven Ni, and five Al atoms. The Sc–Sc bond length is 2.86 Å. There are a spread of Sc–Ni bond distances ranging from 2.92–3.03 Å. There are a spread of Sc–Al bond distances ranging from 2.91–3.05 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Sc and six Al atoms to form distorted NiSc6Al6 cuboctahedra that share corners with four equivalent AlSc6Al2Ni4 cuboctahedra, corners with six NiSc6Al6 cuboctahedra, edges with six NiSc6Al6 cuboctahedra, and faces with fourteen AlSc6Al2Ni4 cuboctahedra. There are a spread of Ni–Al bond distances ranging from 2.51–2.61 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to six Sc, four Ni, and two equivalent Al atoms. There are a spread of Ni–Ni bond distances ranging from 2.49–2.68 Å. Both Ni–Al bond lengths are 2.46 Å. In the third Ni site, Ni is bonded to six Sc, four equivalent Ni, and two equivalent Al atoms to form distorted NiSc6Al2Ni4 cuboctahedra that share corners with six NiSc6Al6 cuboctahedra, corners with twelve AlSc6Al2Ni4 cuboctahedra, edges with six NiSc6Al6 cuboctahedra, and faces with ten AlSc6Al2Ni4 cuboctahedra. Both Ni–Al bond lengths are 2.48 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Sc, four Ni, and two equivalent Al atoms to form distorted AlSc6Al2Ni4 cuboctahedra that share corners with four NiSc6Al6 cuboctahedra, corners with four equivalent AlSc6Al4Ni2 cuboctahedra, edges with six equivalent AlSc6Al2Ni4 cuboctahedra, faces with six NiSc6Al6 cuboctahedra, and faces with eight AlSc6Al2Ni4 cuboctahedra. Both Al–Al bond lengths are 2.67 Å. In the second Al site, Al is bonded to six Sc, two equivalent Ni, and four Al atoms to form distorted AlSc6Al4Ni2 cuboctahedra that share corners with four equivalent NiSc6Al2Ni4 cuboctahedra, corners with eight AlSc6Al2Ni4 cuboctahedra, edges with two equivalent AlSc6Al4Ni2 cuboctahedra, faces with six NiSc6Al6 cuboctahedra, and faces with ten AlSc6Al2Ni4 cuboctahedra. There are one shorter (2.53 Å) and one longer (2.65 Å) Al–Al bond lengths.
DOI: 10.17188/1686816
title: Materials Data on EuSi3Ni by Materials Project

description: EuNiSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Eu2+ is bonded to twelve Si+1.33- atoms to form a mixture of corner, edge, and face-sharing EuSi12 cuboctahedra. There are a spread of Eu–Si bond distances ranging from 3.05–3.21 Å. Ni2+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are one shorter (2.30 Å) and four longer (2.31 Å) Ni–Si bond lengths. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to four equivalent Eu2+, two equivalent Ni2+, and two equivalent Si+1.33- atoms. Both Si–Si bond lengths are 2.56 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to four equivalent Eu2+, one Ni2+, and four equivalent Si+1.33- atoms.
DOI: 10.17188/1686817
title: Materials Data on Be3Si3(SnO6)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: 10.17188/1686818
title: Materials Data on V(GeO3)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: 10.17188/1686819
title: Materials Data on Li4MnCu3(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: 10.17188/1686820
title: Materials Data on LiTiFeO4 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