cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1700196
title: Materials Data on Rb3Si by Materials Project

description: Rb3Si is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to four equivalent Rb and four equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing RbRb4Si4 tetrahedra. All Rb–Rb bond lengths are 3.89 Å. All Rb–Si bond lengths are 3.89 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. Si is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.
DOI: 10.17188/1700197
title: Materials Data on ZnAs2C4(NF9)2 by Materials Project

description: ZnC2As2(NF6)2(CF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four fluoroform molecules and one ZnC2As2(NF6)2 sheet oriented in the (0, 0, 1) direction. In the ZnC2As2(NF6)2 sheet, Zn2+ is bonded to two equivalent N3- and four F1- atoms to form ZnN2F4 octahedra that share corners with four equivalent AsF6 octahedra. The corner-sharing octahedral tilt angles are 34°. Both Zn–N bond lengths are 2.01 Å. There are two shorter (2.15 Å) and two longer (2.16 Å) Zn–F bond lengths. C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.15 Å. As3+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with two equivalent ZnN2F4 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of As–F bond distances ranging from 1.75–1.83 Å. N3- is bonded in a distorted linear geometry to one Zn2+ and one C4+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zn2+ and one As3+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zn2+ and one As3+ atom.
DOI: 10.17188/1700198
title: Materials Data on CsFe2F6 by Materials Project

description: CsFe2F6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Cs–F bond distances ranging from 3.20–3.56 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Fe–F bond distances ranging from 2.01–2.15 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 36–48°. There are a spread of Fe–F bond distances ranging from 1.94–2.00 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Fe+2.50+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Fe+2.50+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Fe+2.50+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cs1+ and two equivalent Fe+2.50+ atoms.
DOI: 10.17188/1700199
title: Materials Data on VH11C3(ClO2)2 by Materials Project

description: VC3H11(O2Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four VC3H11(O2Cl)2 clusters. V3+ is bonded in a 6-coordinate geometry to four O2- and two Cl1- atoms. There are a spread of V–O bond distances ranging from 1.61–2.24 Å. There are one shorter (2.32 Å) and one longer (2.41 Å) V–Cl bond lengths. There are three inequivalent C+1.33- sites. In the first C+1.33- site, C+1.33- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.42 Å. In the second C+1.33- site, C+1.33- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the third C+1.33- site, C+1.33- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.45 Å. There are eleven 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 0.99 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one V3+ and one C+1.33- atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one V3+, one C+1.33-, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one V3+, one C+1.33-, and one H1+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one V3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one V3+ atom.
DOI: 10.17188/1700200
title: Materials Data on MgHg3 by Materials Project

description: MgHg3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Mg is bonded in a 10-coordinate geometry to ten Hg atoms. There are a spread of Mg–Hg bond distances ranging from 3.14–3.25 Å. There are three inequivalent Hg sites. In the first Hg site, Hg is bonded in a 10-coordinate geometry to four equivalent Mg and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.10–3.27 Å. In the second Hg site, Hg is bonded in a 2-coordinate geometry to two equivalent Mg and four equivalent Hg atoms. In the third Hg site, Hg is bonded in a 4-coordinate geometry to four equivalent Mg and two equivalent Hg atoms.
DOI: 10.17188/1700201
title: Materials Data on Mg14FeC by Materials Project

description: Mg14FeC crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg atoms. There are a spread of Mg–Mg bond distances ranging from 2.96–3.22 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.26 Å. In the third Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Mg, one Fe, and one C atom. Both Mg–Mg bond lengths are 2.86 Å. The Mg–Fe bond length is 2.91 Å. The Mg–C bond length is 2.26 Å. In the fourth Mg site, Mg is bonded in a 11-coordinate geometry to eleven Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.44 Å. In the fifth Mg site, Mg is bonded in a distorted single-bond geometry to three Mg, one Fe, and one C atom. The Mg–Mg bond length is 3.08 Å. The Mg–Fe bond length is 2.82 Å. The Mg–C bond length is 2.28 Å. In the sixth Mg site, Mg is bonded in a distorted single-bond geometry to three Mg and one Fe atom. The Mg–Fe bond length is 2.75 Å. In the seventh Mg site, Mg is bonded in a 1-coordinate geometry to eight Mg and one Fe atom. The Mg–Fe bond length is 2.94 Å. Fe is bonded in a 10-coordinate geometry to ten Mg atoms. C is bonded in a distorted pentagonal pyramidal geometry to six Mg atoms.
DOI: 10.17188/1700202
title: Materials Data on Co2RhS4 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: 10.17188/1700203
title: Materials Data on NbVO5 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: 10.17188/1700204
title: Materials Data on Mn2CuO4 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: 10.17188/1700205
title: Materials Data on NaEr(Pd3O4)2 by Materials Project

description: NaEr(Pd3O4)2 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Na–O bond lengths are 2.62 Å. Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Er–O bond lengths are 2.42 Å. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. All Pd–O bond lengths are 2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, one Er3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaErPd3 trigonal bipyramids. In the second O2- site, O2- is bonded to one Na1+, one Er3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaErPd3 trigonal bipyramids. All O–Pd bond lengths are 2.06 Å. In the third O2- site, O2- is bonded to one Na1+, one Er3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaErPd3 trigonal bipyramids. All O–Pd bond lengths are 2.06 Å. In the fourth O2- site, O2- is bonded to one Na1+, one Er3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaErPd3 trigonal bipyramids.
DOI: 10.17188/1700207
title: Materials Data on In3CuSe5 by Materials Project

description: CuIn3Se5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with nine InSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.43–2.51 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with three equivalent CuSe4 tetrahedra and corners with six InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.61–2.73 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with three equivalent CuSe4 tetrahedra and corners with six InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.61–2.71 Å. In the third In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with three equivalent CuSe4 tetrahedra and corners with six InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.62–2.71 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two In3+ atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two In3+ atoms. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two In3+ atoms. In the fourth Se2- site, Se2- is bonded in a tetrahedral geometry to one Cu1+ and three In3+ atoms. In the fifth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms.
DOI: 10.17188/1700208
title: Materials Data on NbAlCo4 by Materials Project

description: NbCo4Al is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Nb is bonded in a 12-coordinate geometry to three equivalent Nb, twelve Co, and one Al atom. All Nb–Nb bond lengths are 3.03 Å. There are a spread of Nb–Co bond distances ranging from 2.69–2.91 Å. The Nb–Al bond length is 2.78 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six equivalent Co and six equivalent Al atoms to form CoAl6Co6 cuboctahedra that share corners with twelve equivalent CoNb3Al3Co6 cuboctahedra, edges with six equivalent CoAl6Co6 cuboctahedra, and faces with twenty CoNb6Co6 cuboctahedra. All Co–Co bond lengths are 2.35 Å. All Co–Al bond lengths are 2.76 Å. In the second Co site, Co is bonded to six equivalent Nb and six equivalent Co atoms to form CoNb6Co6 cuboctahedra that share corners with twelve equivalent CoNb3Al3Co6 cuboctahedra, edges with six equivalent CoNb6Co6 cuboctahedra, and faces with twenty CoAl6Co6 cuboctahedra. All Co–Co bond lengths are 2.38 Å. In the third Co site, Co is bonded to three equivalent Nb, six Co, and three equivalent Al atoms to form CoNb3Al3Co6 cuboctahedra that share corners with eighteen CoAl6Co6 cuboctahedra, edges with six equivalent CoNb3Al3Co6 cuboctahedra, and faces with eighteen CoAl6Co6 cuboctahedra. There are two shorter (2.33 Å) and two longer (2.40 Å) Co–Co bond lengths. There are one shorter (2.65 Å) and two longer (2.80 Å) Co–Al bond lengths. Al is bonded in a 12-coordinate geometry to one Nb, twelve Co, and three equivalent Al atoms. All Al–Al bond lengths are 2.84 Å.
DOI: 10.17188/1700209
title: Materials Data on TlCl3 by Materials Project

description: TlCl3 is Aluminum trichloride structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one TlCl3 sheet oriented in the (0, 0, 1) direction. Tl3+ is bonded to six Cl1- atoms to form edge-sharing TlCl6 octahedra. All Tl–Cl bond lengths are 2.65 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Tl3+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Tl3+ atoms.
DOI: 10.17188/1700210
title: Materials Data on Ce3Cr by Materials Project

description: Ce3Cr is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to eight Ce and four equivalent Cr atoms to form distorted CeCe8Cr4 cuboctahedra that share corners with twelve equivalent CeCe8Cr4 cuboctahedra, edges with eight equivalent CeCe8Cr4 cuboctahedra, edges with eight equivalent CrCe12 cuboctahedra, faces with four equivalent CrCe12 cuboctahedra, and faces with ten equivalent CeCe8Cr4 cuboctahedra. There are four shorter (2.96 Å) and four longer (3.26 Å) Ce–Ce bond lengths. All Ce–Cr bond lengths are 3.26 Å. In the second Ce site, Ce is bonded in a square co-planar geometry to eight equivalent Ce and four equivalent Cr atoms. All Ce–Cr bond lengths are 2.96 Å. Cr is bonded to twelve Ce atoms to form CrCe12 cuboctahedra that share corners with four equivalent CrCe12 cuboctahedra, edges with eight equivalent CrCe12 cuboctahedra, edges with sixteen equivalent CeCe8Cr4 cuboctahedra, faces with four equivalent CrCe12 cuboctahedra, and faces with eight equivalent CeCe8Cr4 cuboctahedra.
DOI: 10.17188/1700211
title: Materials Data on CeGa3Ni by Materials Project

description: CeNiGa3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ce is bonded in a 4-coordinate geometry to four equivalent Ni and twelve Ga atoms. All Ce–Ni bond lengths are 3.33 Å. There are a spread of Ce–Ga bond distances ranging from 3.13–3.31 Å. Ni is bonded in a 5-coordinate geometry to four equivalent Ce and five Ga atoms. There are one shorter (2.32 Å) and four longer (2.40 Å) Ni–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to four equivalent Ce, two equivalent Ni, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.69 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Ce, one Ni, and four equivalent Ga atoms.
DOI: 10.17188/1700212
title: Materials Data on TbH(CO2)3 by Materials Project

description: TbH(CO2)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tb–O bond distances ranging from 2.39–2.51 Å. There are two inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C+2.67+ site, C+2.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one C+2.67+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tb3+ and one C+2.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tb3+ and one C+2.67+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+ and one C+2.67+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tb3+ and one C+2.67+ atom.
DOI: 10.17188/1700214
title: Materials Data on Li3CoSiO5 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: 10.17188/1700215
title: Materials Data on Ba2Sr5B4S13 by Materials Project

description: Ba2Sr5B4S13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.08–3.36 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.22–3.27 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.10–3.25 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 2.98–3.37 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 2.97–3.39 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of B–S bond distances ranging from 1.81–1.86 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of B–S bond distances ranging from 1.81–1.85 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Ba2+, four Sr2+, and one B3+ atom. In the second S2- site, S2- is bonded in a distorted trigonal bipyramidal geometry to one Ba2+ and four Sr2+ atoms. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one Ba2+, four Sr2+, and one B3+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, two Sr2+, and one B3+ atom. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to one Ba2+, three Sr2+, and one B3+ atom. In the sixth S2- site, S2- is bonded in a distorted single-bond geometry to two Ba2+, two Sr2+, and one B3+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to one Ba2+, three Sr2+, and one B3+ atom.
DOI: 10.17188/1700216
title: Materials Data on La3W(ClO2)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: 10.17188/1700217
title: Materials Data on Er7(TePt)2 by Materials Project

description: Er7(PtTe)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to two equivalent Pt and three Te atoms. Both Er–Pt bond lengths are 2.84 Å. There are one shorter (3.12 Å) and two longer (3.19 Å) Er–Te bond lengths. In the second Er site, Er is bonded in a 4-coordinate geometry to three equivalent Pt and one Te atom. There are two shorter (2.85 Å) and one longer (3.16 Å) Er–Pt bond lengths. The Er–Te bond length is 3.16 Å. In the third Er site, Er is bonded in a 4-coordinate geometry to two equivalent Pt and two equivalent Te atoms. Both Er–Pt bond lengths are 2.88 Å. Both Er–Te bond lengths are 3.16 Å. In the fourth Er site, Er is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (3.20 Å) and one longer (3.24 Å) Er–Te bond lengths. Pt is bonded in a 7-coordinate geometry to seven Er atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Er atoms. In the second Te site, Te is bonded in a 7-coordinate geometry to seven Er atoms.
DOI: 10.17188/1700218
title: Materials Data on SrLaZn2 by Materials Project

description: SrLaZn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two SrLaZn2 ribbons oriented in the (0, 1, 0) direction. Sr is bonded in a linear geometry to two equivalent Zn atoms. Both Sr–Zn bond lengths are 3.38 Å. La is bonded in a linear geometry to two equivalent Zn atoms. Both La–Zn bond lengths are 3.04 Å. Zn is bonded in a linear geometry to one Sr and one La atom.
DOI: 10.17188/1700221
title: Materials Data on NbFeO4 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: 10.17188/1700222
title: Materials Data on Li2U(WO5)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: 10.17188/1700223
title: Materials Data on Ba11W4O23 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