cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1681699
title: Materials Data on Mn4SiTeCl2O7 by Materials Project

description: Mn4SiTeO7Cl2 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Mn4SiTeO7Cl2 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to two equivalent O2- and two Cl1- atoms to form distorted corner-sharing MnCl2O2 tetrahedra. The corner-sharing octahedral tilt angles are 56°. Both Mn–O bond lengths are 2.11 Å. There are one shorter (2.42 Å) and one longer (2.46 Å) Mn–Cl bond lengths. In the second Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.08–2.38 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnCl2O2 tetrahedra and corners with three equivalent SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.19–2.36 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.92 Å) and one longer (1.94 Å) Te–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn2+ and one Te4+ atom. In the third O2- site, O2- is bonded to three Mn2+ and one Si4+ atom to form distorted edge-sharing OMn3Si tetrahedra. In the fourth O2- site, O2- is bonded to three Mn2+ and one Te4+ atom to form distorted OMn3Te trigonal pyramids that share a cornercorner with one OMn3Te trigonal pyramid, an edgeedge with one OMn3Si tetrahedra, and an edgeedge with one OMn3Te trigonal pyramid. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one Si4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Mn2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Mn2+ atom.
DOI: 10.17188/1681700
title: Materials Data on Ag2CO3 by Materials Project

description: Ag2CO3 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.23–2.55 Å. In the second Ag1+ site, Ag1+ is bonded to five O2- atoms to form edge-sharing AgO5 trigonal bipyramids. There are a spread of Ag–O bond distances ranging from 2.38–2.50 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ag1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ag1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ag1+ and one C4+ atom.
DOI: 10.17188/1681701
title: Materials Data on YEr3V4O16 by Materials Project

description: Er3YV4O16 is Zircon-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.29 Å) and four longer (2.45 Å) Er–O bond lengths. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.30–2.45 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.32 Å) and four longer (2.46 Å) Y–O bond lengths. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.74 Å. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.74 Å. In the third V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. All V–O bond lengths are 1.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Er3+, one Y3+, and one V5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Er3+ and one V5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Er3+, one Y3+, and one V5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Er3+ and one V5+ atom.
DOI: 10.17188/1681702
title: Materials Data on KMnSn3O8 by Materials Project

description: KMnSn3O8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 3.04–3.20 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four SnO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mn–O bond distances ranging from 1.97–2.15 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four SnO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Sn–O bond distances ranging from 2.05–2.14 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent SnO6 octahedra, and edges with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Sn–O bond distances ranging from 2.06–2.16 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent SnO6 octahedra, and edges with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Sn–O bond distances ranging from 2.01–2.17 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Mn3+ and two equivalent Sn4+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Sn4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mn3+ and one Sn4+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+, one Mn3+, and two equivalent Sn4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Mn3+, and one Sn4+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Sn4+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Sn4+ atoms.
DOI: 10.17188/1681703
title: Materials Data on Mn2NiO3 by Materials Project

description: Mn2NiO3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent NiO6 octahedra, edges with three equivalent NiO6 octahedra, and edges with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (2.23 Å) and three longer (2.24 Å) Mn–O bond lengths. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with six equivalent MnO6 octahedra, and edges with six equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Ni–O bond lengths are 2.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mn2+ and three equivalent Ni2+ atoms to form a mixture of edge and corner-sharing OMn3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to six equivalent Mn2+ atoms to form a mixture of edge and corner-sharing OMn6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1681704
title: Materials Data on Ho2ZnTc by Materials Project

description: Ho2TcZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to four equivalent Tc and four equivalent Zn atoms. All Ho–Tc bond lengths are 3.00 Å. All Ho–Zn bond lengths are 3.00 Å. Tc is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Ho atoms.
DOI: 10.17188/1681705
title: Materials Data on Pu(BIr)4 by Materials Project

description: Pu(IrB)4 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. Pu is bonded in a 4-coordinate geometry to four equivalent B atoms. All Pu–B bond lengths are 2.86 Å. Ir is bonded in a 4-coordinate geometry to four equivalent B atoms. There are two shorter (2.09 Å) and two longer (2.16 Å) Ir–B bond lengths. B is bonded in a 6-coordinate geometry to one Pu, four equivalent Ir, and one B atom. The B–B bond length is 1.84 Å.
DOI: 10.17188/1681706
title: Materials Data on Ba4Dy(CuO3)3 by Materials Project

description: Ba4Dy(CuO3)3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.88 Å) and six longer (2.89 Å) Ba–O bond lengths. Dy3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Dy–O bond lengths are 2.23 Å. Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (2.04 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Dy3+, and one Cu+2.33+ atom. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu+2.33+ atoms to form distorted corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1681707
title: Materials Data on Dy3Al by Materials Project

description: Dy3Al is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy is bonded to eight equivalent Dy and four equivalent Al atoms to form DyDy8Al4 cuboctahedra that share corners with twelve equivalent DyDy8Al4 cuboctahedra, edges with eight equivalent AlDy12 cuboctahedra, edges with sixteen equivalent DyDy8Al4 cuboctahedra, faces with four equivalent AlDy12 cuboctahedra, and faces with fourteen equivalent DyDy8Al4 cuboctahedra. All Dy–Dy bond lengths are 3.36 Å. All Dy–Al bond lengths are 3.36 Å. Al is bonded to twelve equivalent Dy atoms to form AlDy12 cuboctahedra that share corners with twelve equivalent AlDy12 cuboctahedra, edges with twenty-four equivalent DyDy8Al4 cuboctahedra, faces with six equivalent AlDy12 cuboctahedra, and faces with twelve equivalent DyDy8Al4 cuboctahedra.
DOI: 10.17188/1681708
title: Materials Data on Na2Sr3P4 by Materials Project

description: Na2Sr3P4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five P2- atoms to form distorted NaP5 square pyramids that share corners with four SrP6 octahedra, corners with two equivalent NaP5 square pyramids, and faces with four SrP6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Na–P bond distances ranging from 2.92–3.30 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six P2- atoms. There are a spread of Na–P bond distances ranging from 2.98–3.12 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six P2- atoms to form SrP6 octahedra that share corners with four SrP6 octahedra, corners with two equivalent NaP5 square pyramids, edges with three SrP6 octahedra, a faceface with one SrP6 octahedra, and faces with two equivalent NaP5 square pyramids. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Sr–P bond distances ranging from 3.12–3.18 Å. In the second Sr2+ site, Sr2+ is bonded to six P2- atoms to form SrP6 octahedra that share corners with four SrP6 octahedra, corners with two equivalent NaP5 square pyramids, edges with three SrP6 octahedra, a faceface with one SrP6 octahedra, and faces with two equivalent NaP5 square pyramids. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Sr–P bond distances ranging from 3.13–3.17 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six P2- atoms. There are a spread of Sr–P bond distances ranging from 3.00–3.11 Å. There are four inequivalent P2- sites. In the first P2- site, P2- is bonded in a 9-coordinate geometry to three Na1+, five Sr2+, and one P2- atom. The P–P bond length is 2.27 Å. In the second P2- site, P2- is bonded in a 8-coordinate geometry to two Na1+, five Sr2+, and one P2- atom. The P–P bond length is 2.31 Å. In the third P2- site, P2- is bonded in a 8-coordinate geometry to three Na1+, four Sr2+, and one P2- atom. The P–P bond length is 2.28 Å. In the fourth P2- site, P2- is bonded in a 8-coordinate geometry to three Na1+, four Sr2+, and one P2- atom.
DOI: 10.17188/1681709
title: Materials Data on CaBHO3 by Materials Project

description: CaBHO3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.68 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.43 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one B3+ atom.
DOI: 10.17188/1681710
title: Materials Data on Li2TiMnO4 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: 10.17188/1681711
title: Materials Data on Sc2AgPd by Materials Project

description: Sc2PdAg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2PdAg ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one Pd and one Ag atom. The Sc–Pd bond length is 2.35 Å. The Sc–Ag bond length is 2.82 Å. Pd is bonded in a linear geometry to two equivalent Sc atoms. Ag is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1681712
title: Materials Data on SbH11(CO)3 by Materials Project

description: C3SbH9O2H2O is alpha Pu-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight water molecules and eight C3SbH9O2 clusters. In each C3SbH9O2 cluster, there are three inequivalent C+0.67- sites. In the first C+0.67- site, C+0.67- is bonded in a distorted trigonal non-coplanar geometry to one Sb3- and three H1+ atoms. The C–Sb bond length is 2.17 Å. All C–H bond lengths are 1.09 Å. In the second C+0.67- site, C+0.67- is bonded in a distorted trigonal non-coplanar geometry to one Sb3- and three H1+ atoms. The C–Sb bond length is 2.17 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the third C+0.67- site, C+0.67- is bonded in a distorted trigonal non-coplanar geometry to one Sb3- and three H1+ atoms. The C–Sb bond length is 2.13 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. Sb3- is bonded in a distorted trigonal bipyramidal geometry to three C+0.67- and two O2- atoms. There are one shorter (2.04 Å) and one longer (2.06 Å) Sb–O bond lengths. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Sb3- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sb3- atom.
DOI: 10.17188/1681713
title: Materials Data on V2Co2O7 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: 10.17188/1681714
title: Materials Data on V2(Ni7B2)3 by Materials Project

description: V2(Ni7B2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. V is bonded in a distorted tetrahedral geometry to four equivalent Ni atoms. All V–Ni bond lengths are 2.38 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted bent 150 degrees geometry to one Ni and two equivalent B atoms. The Ni–Ni bond length is 2.51 Å. Both Ni–B bond lengths are 2.05 Å. In the second Ni site, Ni is bonded to one V and three equivalent B atoms to form a mixture of corner and edge-sharing NiVB3 tetrahedra. All Ni–B bond lengths are 2.11 Å. In the third Ni site, Ni is bonded in a cuboctahedral geometry to twelve equivalent Ni atoms. B is bonded in a 8-coordinate geometry to eight Ni atoms.
DOI: 10.17188/1681715
title: Materials Data on ZnS 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: 10.17188/1681717
title: Materials Data on Li12Ni11O28 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: 10.17188/1681720
title: Materials Data on Li2CrCu(PO4)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: 10.17188/1681721
title: Materials Data on EuGdRh2 by Materials Project

description: GdEuRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Gd–Rh bond lengths are 3.03 Å. Eu is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Eu–Rh bond lengths are 3.03 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Gd and four equivalent Eu atoms.
DOI: 10.17188/1681722
title: Materials Data on Cu2Ni11O13 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: 10.17188/1681723
title: Materials Data on FeTeO3F 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: 10.17188/1681725
title: Materials Data on SmThCN by Materials Project

description: ThSmCN is alpha Po-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Th4+ is bonded to three equivalent C4- and three equivalent N3- atoms to form ThC3N3 octahedra that share corners with six equivalent SmC3N3 octahedra, edges with six equivalent ThC3N3 octahedra, and edges with six equivalent SmC3N3 octahedra. The corner-sharing octahedral tilt angles are 2°. All Th–C bond lengths are 2.59 Å. All Th–N bond lengths are 2.59 Å. Sm3+ is bonded to three equivalent C4- and three equivalent N3- atoms to form SmC3N3 octahedra that share corners with six equivalent ThC3N3 octahedra, edges with six equivalent ThC3N3 octahedra, and edges with six equivalent SmC3N3 octahedra. The corner-sharing octahedral tilt angles are 2°. All Sm–C bond lengths are 2.66 Å. All Sm–N bond lengths are 2.65 Å. C4- is bonded to three equivalent Th4+ and three equivalent Sm3+ atoms to form CSm3Th3 octahedra that share corners with six equivalent NSm3Th3 octahedra, edges with six equivalent CSm3Th3 octahedra, and edges with six equivalent NSm3Th3 octahedra. The corner-sharing octahedral tilt angles are 0°. N3- is bonded to three equivalent Th4+ and three equivalent Sm3+ atoms to form NSm3Th3 octahedra that share corners with six equivalent CSm3Th3 octahedra, edges with six equivalent CSm3Th3 octahedra, and edges with six equivalent NSm3Th3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1681726
title: Materials Data on Li7V17O32 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: 10.17188/1681727
title: Materials Data on GaW2N3 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