cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1757272
title: Materials Data on LaBiS2O by Materials Project

description: LaOBiS2 crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one BiO sheet oriented in the (0, 0, 1) direction and one LaS2 sheet oriented in the (0, 0, 1) direction. In the BiO sheet, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.37 Å. O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the LaS2 sheet, La3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of La–S bond distances ranging from 2.61–3.26 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one La3+ atom. In the second S2- site, S2- is bonded to five equivalent La3+ atoms to form a mixture of distorted edge and corner-sharing SLa5 square pyramids.
DOI: 10.17188/1757273
title: Materials Data on VCrP2 by Materials Project

description: VCrP2 is Modderite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. V3+ is bonded to six P3- atoms to form distorted VP6 octahedra that share corners with four equivalent VP6 octahedra, corners with eight equivalent CrP6 pentagonal pyramids, edges with two equivalent VP6 octahedra, edges with four equivalent CrP6 pentagonal pyramids, and faces with two equivalent VP6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of V–P bond distances ranging from 2.35–2.52 Å. Cr3+ is bonded to six P3- atoms to form distorted CrP6 pentagonal pyramids that share corners with eight equivalent VP6 octahedra, corners with four equivalent CrP6 pentagonal pyramids, edges with four equivalent VP6 octahedra, edges with two equivalent CrP6 pentagonal pyramids, and faces with two equivalent CrP6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of Cr–P bond distances ranging from 2.30–2.43 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to four equivalent V3+ and two equivalent Cr3+ atoms. In the second P3- site, P3- is bonded in a 6-coordinate geometry to two equivalent V3+ and four equivalent Cr3+ atoms.
DOI: 10.17188/1757274
title: Materials Data on Th(SO8)2 by Materials Project

description: Th(SO7)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four oxygen molecules and four Th(SO7)2 clusters. In each Th(SO7)2 cluster, Th is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Th–O bond distances ranging from 2.24–2.94 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.44–1.57 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.44–1.58 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Th and one S atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Th and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a water-like geometry to one Th and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Th and one O atom. The O–O bond length is 1.25 Å. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a single-bond geometry to one S atom. In the seventh O site, O is bonded in a single-bond geometry to one S atom. In the eighth O site, O is bonded in a single-bond geometry to one S atom. In the ninth O site, O is bonded in a single-bond geometry to one O atom. In the tenth O site, O is bonded in a water-like geometry to one Th and one S atom. In the eleventh O site, O is bonded in an L-shaped geometry to one Th and one O atom. The O–O bond length is 1.25 Å. In the twelfth O site, O is bonded in a 1-coordinate geometry to one Th and one O atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to one Th and one O atom. In the fourteenth O site, O is bonded in a water-like geometry to one Th and one S atom.
DOI: 10.17188/1757275
title: Materials Data on SnPt(N2Cl3)2 by Materials Project

description: PtSn(N2Cl3)2 crystallizes in the orthorhombic Cmce space group. The structure is one-dimensional and consists of four PtSn(N2Cl3)2 ribbons oriented in the (1, 0, 0) direction. Pt6+ is bonded in a square co-planar geometry to four equivalent N1- atoms. All Pt–N bond lengths are 1.95 Å. Sn4+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.46 Å) and four longer (2.80 Å) Sn–Cl bond lengths. N1- is bonded in a bent 120 degrees geometry to one Pt6+ and one Cl1- atom. The N–Cl bond length is 1.69 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Sn4+ and one N1- atom.
DOI: 10.17188/1757276
title: Materials Data on CrCuSnSe4 by Materials Project

description: CrCuSnSe4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six equivalent CuSe4 tetrahedra, edges with two equivalent CrSe6 octahedra, and edges with four equivalent SnSe6 octahedra. There are two shorter (2.54 Å) and four longer (2.58 Å) Cr–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six equivalent CrSe6 octahedra and corners with six equivalent SnSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are two shorter (2.43 Å) and two longer (2.47 Å) Cu–Se bond lengths. Sn4+ is bonded to six Se2- atoms to form SnSe6 octahedra that share corners with six equivalent CuSe4 tetrahedra, edges with two equivalent SnSe6 octahedra, and edges with four equivalent CrSe6 octahedra. There are two shorter (2.72 Å) and four longer (2.73 Å) Sn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Cr3+, one Cu1+, and two equivalent Sn4+ atoms. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two equivalent Cr3+, one Cu1+, and one Sn4+ atom.
DOI: 10.17188/1757277
title: Materials Data on NbCo2 by Materials Project

description: NbCo2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are seven inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Co atoms. There are one shorter (2.90 Å) and three longer (2.93 Å) Nb–Nb bond lengths. There are a spread of Nb–Co bond distances ranging from 2.79–2.81 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Co atoms. All Nb–Nb bond lengths are 2.93 Å. There are a spread of Nb–Co bond distances ranging from 2.79–2.81 Å. In the third Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Co atoms. There are one shorter (2.90 Å) and three longer (2.93 Å) Nb–Nb bond lengths. There are a spread of Nb–Co bond distances ranging from 2.79–2.81 Å. In the fourth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Co atoms. All Nb–Nb bond lengths are 2.93 Å. There are a spread of Nb–Co bond distances ranging from 2.79–2.81 Å. In the fifth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Co atoms. The Nb–Nb bond length is 2.93 Å. All Nb–Co bond lengths are 2.80 Å. In the sixth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Co atoms. The Nb–Nb bond length is 2.93 Å. All Nb–Co bond lengths are 2.80 Å. In the seventh Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Co atoms. All Nb–Co bond lengths are 2.80 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six Nb and six Co atoms to form a mixture of corner, edge, and face-sharing CoNb6Co6 cuboctahedra. All Co–Co bond lengths are 2.39 Å. In the second Co site, Co is bonded to six Nb and six Co atoms to form a mixture of corner, edge, and face-sharing CoNb6Co6 cuboctahedra. All Co–Co bond lengths are 2.39 Å. In the third Co site, Co is bonded to six Nb and six Co atoms to form a mixture of corner, edge, and face-sharing CoNb6Co6 cuboctahedra. There are two shorter (2.38 Å) and two longer (2.40 Å) Co–Co bond lengths.
DOI: 10.17188/1757278
title: Materials Data on Li5Mn7O12 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: 10.17188/1757279
title: Materials Data on VGaO3 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: 10.17188/1757280
title: Materials Data on Yb(CuS)2 by Materials Project

description: Yb(CuS)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Yb2+ is bonded to six equivalent S2- atoms to form YbS6 octahedra that share corners with twelve equivalent CuS4 tetrahedra, edges with six equivalent YbS6 octahedra, and edges with six equivalent CuS4 tetrahedra. All Yb–S bond lengths are 2.78 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with six equivalent YbS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with three equivalent YbS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–54°. There are three shorter (2.36 Å) and one longer (2.42 Å) Cu–S bond lengths. S2- is bonded to three equivalent Yb2+ and four equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SYb3Cu4 pentagonal bipyramids.
DOI: 10.17188/1757281
title: Materials Data on Sr4Bi2O by Materials Project

description: Sr4Bi2O is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a distorted single-bond geometry to five Bi and one O atom. There are one shorter (3.49 Å) and four longer (3.60 Å) Sr–Bi bond lengths. The Sr–O bond length is 2.77 Å. In the second Sr site, Sr is bonded to five Bi and one O atom to form a mixture of distorted corner and edge-sharing SrBi5O octahedra. The corner-sharing octahedral tilt angles are 18°. There are one shorter (3.37 Å) and four longer (3.61 Å) Sr–Bi bond lengths. The Sr–O bond length is 3.19 Å. In the third Sr site, Sr is bonded in a linear geometry to four Bi and two equivalent O atoms. There are two shorter (3.52 Å) and two longer (3.54 Å) Sr–Bi bond lengths. Both Sr–O bond lengths are 2.53 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to nine Sr atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to nine Sr atoms. O is bonded to six Sr atoms to form distorted corner-sharing OSr6 octahedra. The corner-sharing octahedral tilt angles are 6°.
DOI: 10.17188/1757282
title: Materials Data on Ta4Mn11O21 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: 10.17188/1757283
title: Materials Data on Lu3Pu by Materials Project

description: PuLu3 is Copper-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pu is bonded to twelve Lu atoms to form PuLu12 cuboctahedra that share corners with four equivalent PuLu12 cuboctahedra, corners with eight equivalent LuLu8Pu4 cuboctahedra, edges with eight equivalent PuLu12 cuboctahedra, edges with sixteen equivalent LuLu8Pu4 cuboctahedra, faces with four equivalent PuLu12 cuboctahedra, and faces with fourteen LuLu8Pu4 cuboctahedra. There are eight shorter (3.30 Å) and four longer (3.31 Å) Pu–Lu bond lengths. There are two inequivalent Lu sites. In the first Lu site, Lu is bonded to four equivalent Pu and eight Lu atoms to form LuLu8Pu4 cuboctahedra that share corners with twelve equivalent LuLu8Pu4 cuboctahedra, edges with eight equivalent PuLu12 cuboctahedra, edges with sixteen LuLu8Pu4 cuboctahedra, faces with four equivalent PuLu12 cuboctahedra, and faces with fourteen LuLu8Pu4 cuboctahedra. There are four shorter (3.30 Å) and four longer (3.31 Å) Lu–Lu bond lengths. In the second Lu site, Lu is bonded to four equivalent Pu and eight equivalent Lu atoms to form LuLu8Pu4 cuboctahedra that share corners with four equivalent LuLu8Pu4 cuboctahedra, corners with eight equivalent PuLu12 cuboctahedra, edges with twenty-four LuLu8Pu4 cuboctahedra, faces with six equivalent PuLu12 cuboctahedra, and faces with twelve LuLu8Pu4 cuboctahedra.
DOI: 10.17188/1757285
title: Materials Data on Ba2ZnGa by Materials Project

description: Ba2ZnGa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ba2ZnGa ribbons oriented in the (0, 1, 0) direction. Ba is bonded in a linear geometry to one Zn and one Ga atom. The Ba–Zn bond length is 3.58 Å. The Ba–Ga bond length is 3.20 Å. Zn is bonded in a linear geometry to two equivalent Ba atoms. Ga is bonded in a linear geometry to two equivalent Ba atoms.
DOI: 10.17188/1757286
title: Materials Data on Mg2B2AsIr5 by Materials Project

description: Mg2Ir5B2As crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Mg, ten Ir, and three B atoms. Both Mg–Mg bond lengths are 2.99 Å. There are a spread of Mg–Ir bond distances ranging from 2.79–2.97 Å. There are one shorter (2.69 Å) and two longer (2.88 Å) Mg–B bond lengths. In the second Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Mg, ten Ir, and three B atoms. Both Mg–Mg bond lengths are 2.99 Å. There are a spread of Mg–Ir bond distances ranging from 2.79–2.97 Å. There are one shorter (2.69 Å) and two longer (2.88 Å) Mg–B bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent B atoms. All Ir–B bond lengths are 2.24 Å. In the second Ir site, Ir is bonded in a 2-coordinate geometry to four Mg, two equivalent B, and two equivalent As atoms. Both Ir–B bond lengths are 2.18 Å. Both Ir–As bond lengths are 2.63 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to three Mg and six Ir atoms. All B–Ir bond lengths are 2.18 Å. In the second B site, B is bonded in a 7-coordinate geometry to three Mg and six Ir atoms. Both B–Ir bond lengths are 2.24 Å. As is bonded in a body-centered cubic geometry to eight equivalent Ir atoms.
DOI: 10.17188/1757288
title: Materials Data on Ba2FeO4 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: 10.17188/1757289
title: Materials Data on PH24W12C6N3O40 by Materials Project

description: (WO3)12((CH3)2NH2)3PO4 crystallizes in the trigonal R-3m space group. The structure is zero-dimensional and consists of eighteen dimethylazanium molecules, six phosphoric acid molecules, and six WO3 clusters. In each WO3 cluster, there are three inequivalent W sites. In the first W site, W is bonded in a 5-coordinate geometry to five O atoms. There is one shorter (1.73 Å) and four longer (1.95 Å) W–O bond length. In the second W site, W is bonded in a 5-coordinate geometry to five O atoms. There are a spread of W–O bond distances ranging from 1.74–1.95 Å. In the third W site, W is bonded in a 5-coordinate geometry to five O atoms. There are a spread of W–O bond distances ranging from 1.74–1.95 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent W atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two equivalent W atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the fifth O site, O is bonded in a single-bond geometry to one W atom. In the sixth O site, O is bonded in a single-bond geometry to one W atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the ninth O site, O is bonded in a single-bond geometry to one W atom.
DOI: 10.17188/1757290
title: Materials Data on TiCuSnS4 by Materials Project

description: TiCuSnS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent TiS6 octahedra, and edges with four equivalent SnS6 octahedra. There are two shorter (2.44 Å) and four longer (2.49 Å) Ti–S bond lengths. Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent TiS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are two shorter (2.31 Å) and two longer (2.34 Å) Cu–S bond lengths. Sn2+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent TiS6 octahedra. There are four shorter (2.62 Å) and two longer (2.63 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ti4+, one Cu2+, and two equivalent Sn2+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Ti4+, one Cu2+, and one Sn2+ atom.
DOI: 10.17188/1757291
title: Materials Data on Mn4OF6 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: 10.17188/1757292
title: Materials Data on Nb3Os2 by Materials Project

description: Nb3Os2 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are seven inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to eight Nb and seven Os atoms. There are a spread of Nb–Nb bond distances ranging from 2.75–3.28 Å. There are a spread of Nb–Os bond distances ranging from 2.94–3.27 Å. In the second Nb site, Nb is bonded in a 1-coordinate geometry to three Nb and eight Os atoms. There are two shorter (2.76 Å) and one longer (2.88 Å) Nb–Nb bond lengths. There are a spread of Nb–Os bond distances ranging from 2.85–3.20 Å. In the third Nb site, Nb is bonded in a 4-coordinate geometry to two Nb and five Os atoms. The Nb–Nb bond length is 2.65 Å. There are a spread of Nb–Os bond distances ranging from 2.80–3.12 Å. In the fourth Nb site, Nb is bonded in a 4-coordinate geometry to two Nb and five Os atoms. The Nb–Nb bond length is 2.65 Å. There are a spread of Nb–Os bond distances ranging from 2.80–3.13 Å. In the fifth Nb site, Nb is bonded in a 7-coordinate geometry to four Nb and five Os atoms. Both Nb–Nb bond lengths are 2.55 Å. There are a spread of Nb–Os bond distances ranging from 2.85–2.92 Å. In the sixth Nb site, Nb is bonded in a 2-coordinate geometry to one Nb and seven Os atoms. There are a spread of Nb–Os bond distances ranging from 2.54–2.89 Å. In the seventh Nb site, Nb is bonded in a 7-coordinate geometry to four Nb and five Os atoms. There are a spread of Nb–Os bond distances ranging from 2.85–2.91 Å. There are five inequivalent Os sites. In the first Os site, Os is bonded to six Nb and six Os atoms to form distorted OsNb6Os6 cuboctahedra that share corners with sixteen OsNb9Os3 cuboctahedra, edges with two equivalent OsNb6Os6 cuboctahedra, and faces with four equivalent OsNb9Os3 cuboctahedra. There are four shorter (2.63 Å) and two longer (2.79 Å) Os–Os bond lengths. In the second Os site, Os is bonded to eight Nb and four equivalent Os atoms to form OsNb8Os4 cuboctahedra that share corners with sixteen OsNb9Os3 cuboctahedra, edges with two equivalent OsNb8Os4 cuboctahedra, and faces with four equivalent OsNb9Os3 cuboctahedra. All Os–Os bond lengths are 2.66 Å. In the third Os site, Os is bonded to nine Nb and three Os atoms to form distorted OsNb9Os3 cuboctahedra that share corners with eleven OsNb8Os4 cuboctahedra, edges with three equivalent OsNb9Os3 cuboctahedra, and faces with seven OsNb6Os6 cuboctahedra. There are one shorter (2.68 Å) and one longer (2.86 Å) Os–Os bond lengths. In the fourth Os site, Os is bonded to nine Nb and three Os atoms to form distorted OsNb9Os3 cuboctahedra that share corners with eleven OsNb6Os6 cuboctahedra, edges with three equivalent OsNb9Os3 cuboctahedra, and faces with seven OsNb8Os4 cuboctahedra. There are one shorter (2.63 Å) and one longer (2.84 Å) Os–Os bond lengths. In the fifth Os site, Os is bonded in a distorted linear geometry to nine Nb and five Os atoms.
DOI: 10.17188/1757293
title: Materials Data on Ho2Mg2O5 by Materials Project

description: Mg2Ho2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with five equivalent MgO5 square pyramids and faces with four equivalent HoO12 cuboctahedra. There is one shorter (1.89 Å) and four longer (1.95 Å) Mg–O bond length. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ho–O bond lengths are 2.40 Å. In the second Ho3+ site, Ho3+ is bonded to twelve O2- atoms to form HoO12 cuboctahedra that share corners with four equivalent HoO12 cuboctahedra, faces with four equivalent HoO12 cuboctahedra, and faces with eight equivalent MgO5 square pyramids. There are four shorter (2.73 Å) and eight longer (2.91 Å) Ho–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and four Ho3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Mg2+ and four equivalent Ho3+ atoms.
DOI: 10.17188/1757294
title: Materials Data on RbV4O10 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: 10.17188/1757295
title: Materials Data on Li3Mn3CoO8 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