cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1721267
title: Materials Data on Er(AlCr)6 by Materials Project

description: Er(CrAl)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Er is bonded to twelve Cr and eight Al atoms to form distorted ErAl8Cr12 hexagonal bipyramids that share corners with eight equivalent ErAl8Cr12 hexagonal bipyramids, faces with twenty-four CrEr2Al6Cr4 cuboctahedra, and faces with two equivalent ErAl8Cr12 hexagonal bipyramids. There are four shorter (3.30 Å) and eight longer (3.34 Å) Er–Cr bond lengths. There are a spread of Er–Al bond distances ranging from 2.90–3.04 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to two equivalent Er, four Cr, and six Al atoms to form distorted CrEr2Al6Cr4 cuboctahedra that share corners with fourteen CrEr2Al6Cr4 cuboctahedra, edges with six CrEr2Al6Cr4 cuboctahedra, faces with ten CrEr2Al6Cr4 cuboctahedra, and faces with four equivalent ErAl8Cr12 hexagonal bipyramids. There are two shorter (2.51 Å) and two longer (2.53 Å) Cr–Cr bond lengths. There are a spread of Cr–Al bond distances ranging from 2.58–2.67 Å. In the second Cr site, Cr is bonded to two equivalent Er, four equivalent Cr, and six Al atoms to form distorted CrEr2Al6Cr4 cuboctahedra that share corners with fourteen CrEr2Al6Cr4 cuboctahedra, edges with seven CrEr2Al6Cr4 cuboctahedra, faces with nine CrEr2Al6Cr4 cuboctahedra, and faces with four equivalent ErAl8Cr12 hexagonal bipyramids. There are four shorter (2.65 Å) and two longer (2.70 Å) Cr–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Er, six Cr, and three Al atoms. There are one shorter (2.67 Å) and two longer (2.85 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 7-coordinate geometry to one Er, six Cr, and two equivalent Al atoms. Both Al–Al bond lengths are 3.05 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, six Cr, and four Al atoms.
DOI: 10.17188/1721268
title: Materials Data on NaMn3P3(HO6)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: 10.17188/1721269
title: Materials Data on Mn2Nb2Zn2O9 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: 10.17188/1721270
title: Materials Data on NdMn5(CuO6)2 by Materials Project

description: NdMn5(CuO6)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share faces with eight equivalent MnO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.59–2.69 Å. There are two inequivalent Mn+3.40+ sites. In the first Mn+3.40+ site, Mn+3.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of Mn–O bond distances ranging from 1.98–2.03 Å. In the second Mn+3.40+ site, Mn+3.40+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 1.98 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.92 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, two equivalent Mn+3.40+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, two equivalent Mn+3.40+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+ and three Mn+3.40+ atoms.
DOI: 10.17188/1721271
title: Materials Data on YbGa4 by Materials Project

description: YbGa4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to sixteen Ga atoms. There are a spread of Yb–Ga bond distances ranging from 3.23–3.52 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Yb and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.48–2.64 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Yb and five Ga atoms. The Ga–Ga bond length is 2.84 Å.
DOI: 10.17188/1721272
title: Materials Data on YRh2Pb by Materials Project

description: YRh2Pb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two YRh2Pb ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to two equivalent Rh atoms. Both Y–Rh bond lengths are 2.32 Å. Rh is bonded in a distorted linear geometry to one Y and one Pb atom. The Rh–Pb bond length is 2.59 Å. Pb is bonded in a linear geometry to two equivalent Rh atoms.
DOI: 10.17188/1721273
title: Materials Data on Mn2OF3 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: 10.17188/1721275
title: Materials Data on Zr3Br by Materials Project

description: Zr3Br crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a distorted see-saw-like geometry to four equivalent Br atoms. There are two shorter (3.09 Å) and two longer (3.27 Å) Zr–Br bond lengths. Br is bonded to twelve equivalent Zr atoms to form a mixture of corner and face-sharing BrZr12 cuboctahedra.
DOI: 10.17188/1721276
title: Materials Data on Mn(BO4)4 by Materials Project

description: (MnB4O15)2O2 is alpha carbon monoxide-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two water molecules and two MnB4O15 clusters. In each MnB4O15 cluster, Mn is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 1.60–2.30 Å. There are four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the third B site, B is bonded in a 3-coordinate geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.39–2.10 Å. In the fourth B site, B is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.47 Å) and two longer (1.50 Å) B–O bond length. There are fifteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mn atom. In the second O site, O is bonded in a single-bond geometry to one Mn atom. In the third O site, O is bonded in a single-bond geometry to one Mn atom. In the fourth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.22 Å. In the fifth O site, O is bonded in a single-bond geometry to one B atom. In the sixth O site, O is bonded in a water-like geometry to two B atoms. In the seventh O site, O is bonded in a water-like geometry to two B atoms. In the eighth O site, O is bonded in a single-bond geometry to one B atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Mn and one B atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one B and one O atom. In the thirteenth O site, O is bonded in a water-like geometry to two B atoms. In the fourteenth O site, O is bonded in a single-bond geometry to one Mn atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Mn atom.
DOI: 10.17188/1721277
title: Materials Data on LaFeTeO6 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: 10.17188/1721278
title: Materials Data on PrGa3Pd by Materials Project

description: PrPdGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to four equivalent Pd and twelve Ga atoms. All Pr–Pd bond lengths are 3.45 Å. There are eight shorter (3.26 Å) and four longer (3.45 Å) Pr–Ga bond lengths. Pd is bonded to four equivalent Pr and eight Ga atoms to form distorted PdPr4Ga8 cuboctahedra that share corners with four equivalent GaPr4Ga4Pd4 cuboctahedra, corners with twelve equivalent PdPr4Ga8 cuboctahedra, edges with two equivalent GaPr4Ga4Pd4 cuboctahedra, faces with four equivalent PdPr4Ga8 cuboctahedra, and faces with four equivalent GaPr4Ga4Pd4 cuboctahedra. There are four shorter (2.58 Å) and four longer (3.01 Å) Pd–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 Pr, two equivalent Pd, and three Ga atoms. There are one shorter (2.50 Å) and two longer (2.58 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Pr, four equivalent Pd, and four equivalent Ga atoms to form GaPr4Ga4Pd4 cuboctahedra that share corners with four equivalent PdPr4Ga8 cuboctahedra, corners with twelve equivalent GaPr4Ga4Pd4 cuboctahedra, edges with two equivalent PdPr4Ga8 cuboctahedra, faces with four equivalent PdPr4Ga8 cuboctahedra, and faces with four equivalent GaPr4Ga4Pd4 cuboctahedra.
DOI: 10.17188/1721279
title: Materials Data on BaInFe4O7 by Materials Project

description: BaFe4InO7 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, edges with twelve equivalent FeO4 tetrahedra, and faces with four equivalent InO6 octahedra. All Ba–O bond lengths are 3.17 Å. Fe+2.75+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent InO6 octahedra, corners with six equivalent FeO4 tetrahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. There is three shorter (1.96 Å) and one longer (1.99 Å) Fe–O bond length. In1+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with twelve equivalent FeO4 tetrahedra and faces with four equivalent BaO12 cuboctahedra. All In–O bond lengths are 2.19 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, two equivalent Fe+2.75+, and one In1+ atom. In the second O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Fe+2.75+ atoms.
DOI: 10.17188/1721280
title: Materials Data on Li3V3P8O29 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: 10.17188/1721281
title: Materials Data on Fe3P2H6O11 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: 10.17188/1721282
title: Materials Data on BeZnIr2 by Materials Project

description: BeIr2Zn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BeIr2Zn ribbons oriented in the (1, 0, 0) direction. Be is bonded in a linear geometry to two equivalent Ir atoms. Both Be–Ir bond lengths are 2.09 Å. Ir is bonded in a linear geometry to one Be and one Zn atom. The Ir–Zn bond length is 2.51 Å. Zn is bonded in a linear geometry to two equivalent Ir atoms.
DOI: 10.17188/1721283
title: Materials Data on Ce2(PdRh)3 by Materials Project

description: Ce2(RhPd)3 is Uranium Silicide-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ce is bonded to six Rh and six Pd atoms to form CePd6Rh6 cuboctahedra that share corners with twelve equivalent CePd6Rh6 cuboctahedra, edges with eight RhCe4Pd4Rh4 cuboctahedra, edges with twelve PdCe4Pd2Rh6 cuboctahedra, faces with four RhCe4Pd4Rh4 cuboctahedra, faces with six equivalent CePd6Rh6 cuboctahedra, and faces with six PdCe4Pd2Rh6 cuboctahedra. There are a spread of Ce–Rh bond distances ranging from 2.86–2.92 Å. All Ce–Pd bond lengths are 2.95 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded to four equivalent Ce, four equivalent Rh, and four equivalent Pd atoms to form distorted RhCe4Pd4Rh4 cuboctahedra that share corners with four equivalent RhCe4Pd4Rh4 cuboctahedra, corners with eight equivalent PdCe4Pd4Rh4 cuboctahedra, edges with eight equivalent CePd6Rh6 cuboctahedra, edges with eight equivalent RhCe4Pd8 cuboctahedra, edges with eight equivalent PdCe4Pd2Rh6 cuboctahedra, faces with four equivalent CePd6Rh6 cuboctahedra, faces with four equivalent RhCe4Pd4Rh4 cuboctahedra, and faces with six PdCe4Pd2Rh6 cuboctahedra. All Rh–Rh bond lengths are 2.94 Å. All Rh–Pd bond lengths are 2.89 Å. In the second Rh site, Rh is bonded to four equivalent Ce and eight Pd atoms to form RhCe4Pd8 cuboctahedra that share corners with four equivalent RhCe4Pd8 cuboctahedra, edges with eight equivalent CePd6Rh6 cuboctahedra, edges with eight equivalent RhCe4Pd4Rh4 cuboctahedra, edges with eight equivalent PdCe4Pd2Rh6 cuboctahedra, faces with four equivalent CePd6Rh6 cuboctahedra, faces with four equivalent RhCe4Pd8 cuboctahedra, and faces with eight PdCe4Pd2Rh6 cuboctahedra. There are four shorter (2.92 Å) and four longer (2.94 Å) Rh–Pd bond lengths. In the third Rh site, Rh is bonded in a distorted square co-planar geometry to four equivalent Ce, four equivalent Rh, and four equivalent Pd atoms. All Rh–Pd bond lengths are 2.92 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Ce, six Rh, and two equivalent Pd atoms to form distorted PdCe4Pd2Rh6 cuboctahedra that share corners with twelve equivalent PdCe4Pd2Rh6 cuboctahedra, edges with four equivalent PdCe4Pd4Rh4 cuboctahedra, edges with eight equivalent CePd6Rh6 cuboctahedra, edges with eight RhCe4Pd4Rh4 cuboctahedra, faces with four equivalent CePd6Rh6 cuboctahedra, faces with four RhCe4Pd4Rh4 cuboctahedra, and faces with eight PdCe4Pd2Rh6 cuboctahedra. Both Pd–Pd bond lengths are 2.89 Å. In the second Pd site, Pd is bonded to four equivalent Ce, four equivalent Rh, and four equivalent Pd atoms to form distorted PdCe4Pd4Rh4 cuboctahedra that share corners with four equivalent PdCe4Pd4Rh4 cuboctahedra, corners with eight equivalent RhCe4Pd4Rh4 cuboctahedra, edges with eight equivalent CePd6Rh6 cuboctahedra, edges with eight equivalent PdCe4Pd2Rh6 cuboctahedra, faces with four equivalent CePd6Rh6 cuboctahedra, faces with six RhCe4Pd4Rh4 cuboctahedra, and faces with eight PdCe4Pd2Rh6 cuboctahedra.
DOI: 10.17188/1721284
title: Materials Data on Ca4Pd by Materials Project

description: Ca4Pd is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Ca4Pd clusters. Ca is bonded in a single-bond geometry to one Pd atom. The Ca–Pd bond length is 2.70 Å. Pd is bonded in a tetrahedral geometry to four equivalent Ca atoms.
DOI: 10.17188/1721285
title: Materials Data on BaSrEu4O8 by Materials Project

description: BaSrEu4O8 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.04 Å. Sr2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.67–3.18 Å. There are four inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing EuO6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Eu–O bond distances ranging from 2.31–2.45 Å. In the second Eu3+ site, Eu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing EuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Eu–O bond distances ranging from 2.32–2.48 Å. In the third Eu3+ site, Eu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing EuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Eu–O bond distances ranging from 2.38–2.43 Å. In the fourth Eu3+ site, Eu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing EuO6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Eu–O bond distances ranging from 2.29–2.47 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Eu3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Eu3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three Eu3+ atoms to form a mixture of edge and corner-sharing OSr2Eu3 square pyramids. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and three Eu3+ atoms to form distorted OBa2Eu3 square pyramids that share corners with two equivalent OBa2Eu3 trigonal bipyramids, edges with four OSr2Eu3 square pyramids, and an edgeedge with one OBa2Eu3 trigonal bipyramid. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Eu3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and three Eu3+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Sr2+ and three Eu3+ atoms to form a mixture of distorted edge and corner-sharing OSr2Eu3 trigonal bipyramids. In the eighth O2- site, O2- is bonded to two equivalent Ba2+ and three Eu3+ atoms to form distorted OBa2Eu3 trigonal bipyramids that share corners with two equivalent OBa2Eu3 square pyramids, an edgeedge with one OBa2Eu3 square pyramid, and edges with four OSr2Eu3 trigonal bipyramids.
DOI: 10.17188/1721286
title: Materials Data on Cr2(PO4)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: 10.17188/1721288
title: Materials Data on Na5(W7O22)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: 10.17188/1721289
title: Materials Data on NaNiH4SO6F by Materials Project

description: NaNiH4SO6F crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.35–2.65 Å. The Na–F bond length is 2.24 Å. Ni2+ is bonded to four O2- and two equivalent F1- atoms to form NiO4F2 octahedra that share corners with two equivalent NiO4F2 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.09 Å) and two longer (2.11 Å) Ni–O bond lengths. Both Ni–F bond lengths are 2.00 Å. 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NiO4F2 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ni2+, and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Ni2+, and two H1+ atoms. F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Ni2+ atoms.
DOI: 10.17188/1721290
title: Materials Data on Li2Fe3SbO8 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: 10.17188/1721291
title: Materials Data on Rb3Lu by Materials Project

description: Rb3Lu is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to eight equivalent Rb and four equivalent Lu atoms to form distorted RbRb8Lu4 cuboctahedra that share corners with twelve equivalent RbRb8Lu4 cuboctahedra, edges with eight equivalent LuRb12 cuboctahedra, edges with sixteen equivalent RbRb8Lu4 cuboctahedra, faces with four equivalent LuRb12 cuboctahedra, and faces with fourteen equivalent RbRb8Lu4 cuboctahedra. All Rb–Rb bond lengths are 4.54 Å. All Rb–Lu bond lengths are 4.54 Å. Lu is bonded to twelve equivalent Rb atoms to form LuRb12 cuboctahedra that share corners with twelve equivalent LuRb12 cuboctahedra, edges with twenty-four equivalent RbRb8Lu4 cuboctahedra, faces with six equivalent LuRb12 cuboctahedra, and faces with twelve equivalent RbRb8Lu4 cuboctahedra.
DOI: 10.17188/1721292
title: Materials Data on LiMnSiO4 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: 10.17188/1721294
title: Materials Data on LiNiPO4 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