cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1750538
title: Materials Data on Rb4UC3O11 by Materials Project

description: Rb4UC3O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.28 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.38 Å. U6+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are two shorter (1.85 Å) and six longer (2.45 Å) U–O bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.32 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.32 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four Rb1+ and one U6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+, one U6+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+, one U6+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+, one U6+, and one C4+ atom.
DOI: 10.17188/1750539
title: Materials Data on Li2TiMn2O6 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: 10.17188/1750540
title: Materials Data on Mg2Ga3MoS8 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: 10.17188/1750542
title: Materials Data on Rb3Ce(Cl3O)2 by Materials Project

description: Rb3Ce(OCl3)2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded to six Cl atoms to form distorted RbCl6 pentagonal pyramids that share corners with three equivalent RbCl7 pentagonal bipyramids, edges with six equivalent RbCl7 pentagonal bipyramids, and a faceface with one RbCl6 pentagonal pyramid. There are three shorter (3.32 Å) and three longer (3.35 Å) Rb–Cl bond lengths. In the second Rb site, Rb is bonded to seven Cl atoms to form distorted RbCl7 pentagonal bipyramids that share corners with four equivalent RbCl7 pentagonal bipyramids, a cornercorner with one RbCl6 pentagonal pyramid, edges with three equivalent RbCl7 pentagonal bipyramids, edges with two equivalent RbCl6 pentagonal pyramids, and a faceface with one RbCl7 pentagonal bipyramid. There are a spread of Rb–Cl bond distances ranging from 3.24–3.54 Å. In the third Rb site, Rb is bonded in a hexagonal planar geometry to six equivalent Cl atoms. All Rb–Cl bond lengths are 3.34 Å. Ce is bonded in a distorted bent 120 degrees geometry to two equivalent O and six Cl atoms. Both Ce–O bond lengths are 2.06 Å. There are a spread of Ce–Cl bond distances ranging from 2.78–2.95 Å. O is bonded in a single-bond geometry to one Ce atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a rectangular see-saw-like geometry to four Rb atoms. In the second Cl site, Cl is bonded to four Rb and one Ce atom to form distorted ClRb4Ce trigonal bipyramids that share corners with two equivalent ClRb2Ce2 tetrahedra, edges with two equivalent ClRb2Ce2 tetrahedra, and edges with two equivalent ClRb4Ce trigonal bipyramids. In the third Cl site, Cl is bonded in a 5-coordinate geometry to four equivalent Rb and one Ce atom. In the fourth Cl site, Cl is bonded to two Rb and two equivalent Ce atoms to form ClRb2Ce2 tetrahedra that share corners with five equivalent ClRb2Ce2 tetrahedra, a cornercorner with one ClRb4Ce trigonal bipyramid, edges with three equivalent ClRb2Ce2 tetrahedra, and an edgeedge with one ClRb4Ce trigonal bipyramid.
DOI: 10.17188/1750543
title: Materials Data on KAsO4 by Materials Project

description: KAsO4 is Zircon-like structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight equivalent O atoms. There are four shorter (2.78 Å) and four longer (2.96 Å) K–O bond lengths. As is bonded in a tetrahedral geometry to four equivalent O atoms. All As–O bond lengths are 1.74 Å. O is bonded in a 1-coordinate geometry to two equivalent K and one As atom.
DOI: 10.17188/1750544
title: Materials Data on Zr3As by Materials Project

description: Zr3As crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two equivalent As atoms. There are one shorter (2.79 Å) and one longer (2.85 Å) Zr–As bond lengths. In the second Zr site, Zr is bonded in a distorted see-saw-like geometry to four equivalent As atoms. There are a spread of Zr–As bond distances ranging from 2.82–2.88 Å. In the third Zr site, Zr is bonded in a 3-coordinate geometry to three equivalent As atoms. There are a spread of Zr–As bond distances ranging from 2.76–2.93 Å. As is bonded in a 9-coordinate geometry to nine Zr atoms.
DOI: 10.17188/1750545
title: Materials Data on Sr4BiP3O13 by Materials Project

description: Sr4BiP3O13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.03 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.89 Å. In the third Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.45–2.84 Å. Bi3+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.06–3.04 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SrO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SrO7 pentagonal bipyramids. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share an edgeedge with one SrO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Sr2+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Bi3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one Bi3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one Bi3+, and one P5+ atom.
DOI: 10.17188/1750546
title: Materials Data on Er(MnAl)6 by Materials Project

description: Er(MnAl)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to twelve Mn and eight Al atoms. There are four shorter (3.18 Å) and eight longer (3.30 Å) Er–Mn bond lengths. There are a spread of Er–Al bond distances ranging from 2.89–3.05 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to two equivalent Er, four Mn, and six Al atoms. There are two shorter (2.46 Å) and two longer (2.52 Å) Mn–Mn bond lengths. There are a spread of Mn–Al bond distances ranging from 2.52–2.63 Å. In the second Mn site, Mn is bonded to two equivalent Er, four equivalent Mn, and six Al atoms to form a mixture of distorted face, edge, and corner-sharing MnEr2Mn4Al6 cuboctahedra. There are two shorter (2.61 Å) and four longer (2.64 Å) Mn–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 Mn, and three Al atoms. There are one shorter (2.69 Å) and two longer (2.80 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 8-coordinate geometry to one Er, six Mn, and one Al atom. The Al–Al bond length is 2.78 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, six Mn, and two equivalent Al atoms.
DOI: 10.17188/1750547
title: Materials Data on Y2TlHg by Materials Project

description: Y2HgTl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2HgTl ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Hg and one Tl atom. The Y–Hg bond length is 3.13 Å. The Y–Tl bond length is 2.92 Å. Hg is bonded in a linear geometry to two equivalent Y atoms. Tl is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1750548
title: Materials Data on K2U2O7 by Materials Project

description: K2U2O7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six O2- atoms to form KO6 octahedra that share corners with four equivalent UO6 octahedra and edges with six KO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are three shorter (2.71 Å) and three longer (2.78 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two equivalent UO6 octahedra and edges with six KO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of K–O bond distances ranging from 2.80–2.82 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.87–2.54 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form distorted UO6 octahedra that share corners with two equivalent UO6 octahedra and corners with six KO6 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of U–O bond distances ranging from 1.91–2.29 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one U6+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one U6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three U6+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three U6+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three U6+ atoms.
DOI: 10.17188/1750549
title: Materials Data on La13(B2O13)2 by Materials Project

description: La13(B2O13)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are seven inequivalent La sites. In the first La site, La is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.44–2.68 Å. In the second La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.38–2.68 Å. In the third La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.40–2.66 Å. In the fourth La site, La is bonded in a 8-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.40–2.63 Å. In the fifth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.41–2.77 Å. In the sixth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.30–3.04 Å. In the seventh La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.30–3.20 Å. There are two 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 1.38–1.40 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four La and one B atom. In the second O site, O is bonded in a distorted single-bond geometry to four La and one B atom. In the third O site, O is bonded in a distorted single-bond geometry to three La and one B atom. In the fourth O site, O is bonded in a distorted single-bond geometry to four La and one B atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three La and one B atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three La and one B atom. In the seventh O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the eighth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the ninth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the tenth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the eleventh O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the twelfth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the thirteenth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra.
DOI: 10.17188/1750550
title: Materials Data on Ba2YbCu3O7 by Materials Project

description: YbBa2Cu3O7 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.95 Å. Yb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.44 Å) Yb–O bond lengths. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.38 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.86 Å) and two longer (1.94 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Yb3+, and two equivalent Cu+2.33+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Yb3+, and two equivalent Cu+2.33+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Cu+2.33+ atoms.
DOI: 10.17188/1750551
title: Materials Data on Cr3O4 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: 10.17188/1750552
title: Materials Data on CuPb2(OF)2 by Materials Project

description: CuF2(PbO)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two CuF2 sheets oriented in the (0, 0, 1) direction and two PbO sheets oriented in the (0, 0, 1) direction. In each CuF2 sheet, Cu2+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Cu–F bond lengths are 2.02 Å. F1- is bonded in a linear geometry to two equivalent Cu2+ atoms. In each PbO sheet, Pb2+ is bonded in a 8-coordinate geometry to four equivalent O2- atoms. All Pb–O bond lengths are 2.35 Å. O2- is bonded to four equivalent Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra.
DOI: 10.17188/1750553
title: Materials Data on Rb2CrCl4 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: 10.17188/1750555
title: Materials Data on LiMg6C by Materials Project

description: LiMg6C crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded in a distorted water-like geometry to two equivalent Mg and two equivalent C atoms. Both Li–Mg bond lengths are 3.12 Å. Both Li–C bond lengths are 2.19 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted L-shaped geometry to one Mg and two equivalent C atoms. The Mg–Mg bond length is 3.17 Å. Both Mg–C bond lengths are 2.49 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg atoms. There are four shorter (2.94 Å) and two longer (2.96 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Mg and one C atom. The Mg–C bond length is 2.33 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Li and two equivalent Mg atoms. C is bonded in a 8-coordinate geometry to two equivalent Li and six Mg atoms.
DOI: 10.17188/1750556
title: Materials Data on Si2Sn13(SbO14)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: 10.17188/1750557
title: Materials Data on AlTc2W by Materials Project

description: WTc2Al crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two WTc2Al ribbons oriented in the (1, 0, 0) direction. W3+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both W–Tc bond lengths are 2.21 Å. Tc3- is bonded in a linear geometry to one W3+ and one Al3+ atom. The Tc–Al bond length is 2.51 Å. Al3+ is bonded in a linear geometry to two equivalent Tc3- atoms.
DOI: 10.17188/1750558
title: Materials Data on Yb(TiAl10)2 by Materials Project

description: Yb(TiAl10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Yb is bonded in a 4-coordinate geometry to sixteen Al atoms. There are four shorter (3.18 Å) and twelve longer (3.23 Å) Yb–Al bond lengths. Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share corners with six equivalent TiAl12 cuboctahedra, edges with eighteen equivalent AlYbTiAl10 cuboctahedra, and faces with six equivalent AlYbTiAl10 cuboctahedra. There are six shorter (2.61 Å) and six longer (2.86 Å) Ti–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to one Yb, one Ti, and ten Al atoms to form distorted AlYbTiAl10 cuboctahedra that share corners with fifteen equivalent AlYbTiAl10 cuboctahedra, edges with two equivalent AlYbTiAl10 cuboctahedra, edges with three equivalent TiAl12 cuboctahedra, a faceface with one TiAl12 cuboctahedra, and faces with fifteen equivalent AlYbTiAl10 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.74–3.13 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ti and ten Al atoms. All Al–Al bond lengths are 2.88 Å. In the third Al site, Al is bonded in a linear geometry to two equivalent Yb and twelve equivalent Al atoms.
DOI: 10.17188/1750559
title: Materials Data on MnPCO4 by Materials Project

description: MnCPO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Mn7+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent PCO3 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.00–2.25 Å. C4- is bonded in a distorted bent 120 degrees geometry to one P5+ and one O2- atom. The C–P bond length is 1.90 Å. The C–O bond length is 1.20 Å. P5+ is bonded to one C4- and three O2- atoms to form distorted PCO3 tetrahedra that share corners with three equivalent MnO4 tetrahedra. There is two shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Mn7+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn7+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn7+ and one C4- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn7+ and one P5+ atom.