cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc265d2w
title: CCDC 2030967: Experimental Crystal Structure Determination

description: Related Article: Mikhail A. Bondarenko, Alexander S. Novikov, Pavel A. Abramov, Ilyas F. Sakhapov, Maxim N. Sokolov, Sergey A. Adonin|2021|J.Mol.Struct.|1230|129931|doi:10.1016/j.molstruc.2021.129931
DOI: 10.5517/ccdc.csd.cc265d3x
title: CCDC 2030968: Experimental Crystal Structure Determination

description: Related Article: Mikhail A. Bondarenko, Alexander S. Novikov, Pavel A. Abramov, Ilyas F. Sakhapov, Maxim N. Sokolov, Sergey A. Adonin|2021|J.Mol.Struct.|1230|129931|doi:10.1016/j.molstruc.2021.129931
DOI: 10.17188/1741592
title: Materials Data on K2InHgBr6 by Materials Project

description: K2HgInBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent HgBr6 octahedra, and faces with four equivalent InBr6 octahedra. All K–Br bond lengths are 4.01 Å. Hg2+ is bonded to six equivalent Br1- atoms to form HgBr6 octahedra that share corners with six equivalent InBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Br bond lengths are 2.91 Å. In2+ is bonded to six equivalent Br1- atoms to form InBr6 octahedra that share corners with six equivalent HgBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Br bond lengths are 2.75 Å. Br1- is bonded in a distorted linear geometry to four equivalent K1+, one Hg2+, and one In2+ atom.
DOI: 10.5517/ccdc.csd.cc268frp
title: CCDC 2033902: Experimental Crystal Structure Determination

description: Related Article: Daniel Umereweneza, Yoseph Atilaw, Anastasia Rudenko, Yukino Gütlin, Catarina Bourgard, Arvind Kumar Gupta, Andreas Orthaber, Théoneste Muhizi, Per Sunnerhagen, Máté Erdélyi, Adolf Gogoll|2021|Fitoterapia|149|104809|doi:10.1016/j.fitote.2020.104809
DOI: 10.5517/ccdc.csd.cc268fsq
title: CCDC 2033903: Experimental Crystal Structure Determination

description: Related Article: Daniel Umereweneza, Yoseph Atilaw, Anastasia Rudenko, Yukino Gütlin, Catarina Bourgard, Arvind Kumar Gupta, Andreas Orthaber, Théoneste Muhizi, Per Sunnerhagen, Máté Erdélyi, Adolf Gogoll|2021|Fitoterapia|149|104809|doi:10.1016/j.fitote.2020.104809
DOI: 10.17188/1741593
title: Materials Data on Ba6Li2Si4ClO15 by Materials Project

description: Li2Ba6Si4O15Cl crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Li is bonded in a distorted trigonal non-coplanar geometry to three equivalent O atoms. All Li–O bond lengths are 1.98 Å. There are four inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share edges with six equivalent BaO12 cuboctahedra and edges with six equivalent SiO4 tetrahedra. There are six shorter (2.89 Å) and six longer (3.33 Å) Ba–O bond lengths. In the second Ba site, Ba is bonded in a 10-coordinate geometry to nine O and one Cl atom. There are a spread of Ba–O bond distances ranging from 2.78–3.04 Å. The Ba–Cl bond length is 3.05 Å. In the third Ba site, Ba is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.55–3.08 Å. In the fourth Ba site, Ba is bonded in a 12-coordinate geometry to nine O and three equivalent Cl atoms. There are six shorter (2.88 Å) and three longer (3.33 Å) Ba–O bond lengths. All Ba–Cl bond lengths are 3.33 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share edges with three equivalent BaO12 cuboctahedra. There is one shorter (1.63 Å) and three longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.65 Å) and one longer (1.68 Å) Si–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four Ba and one Si atom. In the second O site, O is bonded in a linear geometry to three equivalent Ba and two equivalent Si atoms. In the third O site, O is bonded in a distorted linear geometry to four Ba and one Si atom. In the fourth O site, O is bonded in a distorted linear geometry to one Li, four Ba, and one Si atom. Cl is bonded to five Ba atoms to form corner-sharing ClBa5 trigonal bipyramids.
DOI: 10.5517/ccdc.csd.cc268fvs
title: CCDC 2033905: Experimental Crystal Structure Determination

description: Related Article: Daniel Umereweneza, Yoseph Atilaw, Anastasia Rudenko, Yukino Gütlin, Catarina Bourgard, Arvind Kumar Gupta, Andreas Orthaber, Théoneste Muhizi, Per Sunnerhagen, Máté Erdélyi, Adolf Gogoll|2021|Fitoterapia|149|104809|doi:10.1016/j.fitote.2020.104809
DOI: 10.5517/ccdc.csd.cc268fwt
title: CCDC 2033906: Experimental Crystal Structure Determination

description: Related Article: Daniel Umereweneza, Yoseph Atilaw, Anastasia Rudenko, Yukino Gütlin, Catarina Bourgard, Arvind Kumar Gupta, Andreas Orthaber, Théoneste Muhizi, Per Sunnerhagen, Máté Erdélyi, Adolf Gogoll|2021|Fitoterapia|149|104809|doi:10.1016/j.fitote.2020.104809
DOI: 10.5517/ccdc.csd.cc268g43
title: CCDC 2033914: Experimental Crystal Structure Determination

description: Related Article: Subhi A. Al-Jibori, Mohamed M. Amen, Mustafa A. Alheety, Ahmet Karadag, Christoph Wagner|2021|Inorg.Chem.Commun.|125|108444|doi:10.1016/j.inoche.2021.108444
DOI: 10.17188/1741594
title: Materials Data on Hf9Mo4P by Materials Project

description: Hf9Mo4P crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 1-coordinate geometry to four Mo and one P atom. There are a spread of Hf–Mo bond distances ranging from 2.88–3.11 Å. The Hf–P bond length is 2.68 Å. In the second Hf site, Hf is bonded in a distorted T-shaped geometry to two equivalent Mo and one P atom. Both Hf–Mo bond lengths are 2.90 Å. The Hf–P bond length is 3.08 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 12-coordinate geometry to eight Hf and four Mo atoms. There are two shorter (2.72 Å) and two longer (2.87 Å) Mo–Mo bond lengths. In the second Mo site, Mo is bonded to six equivalent Hf and six equivalent Mo atoms to form face-sharing MoHf6Mo6 cuboctahedra. P is bonded in a 9-coordinate geometry to nine Hf atoms.
DOI: 10.17188/1741595
title: Materials Data on LiFe4(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: 10.17188/1741596
title: Materials Data on ZrO2 by Materials Project

description: ZrO2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Zr4+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.08–2.25 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Zr4+ atoms.
DOI: 10.17188/1741597
title: Materials Data on MnV by Materials Project

description: VMn is beta Np-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. V is bonded in a 8-coordinate geometry to four equivalent V and four equivalent Mn atoms. All V–V bond lengths are 2.53 Å. All V–Mn bond lengths are 2.45 Å. Mn is bonded in a 8-coordinate geometry to four equivalent V and four equivalent Mn atoms. All Mn–Mn bond lengths are 2.53 Å.
DOI: 10.17188/1741598
title: Materials Data on Na3Eu2(SiSe3)2 by Materials Project

description: Na3Eu2(SiSe3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted square co-planar geometry to four equivalent Se atoms. All Na–Se bond lengths are 3.03 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se atoms. There are a spread of Na–Se bond distances ranging from 3.03–3.14 Å. Eu+2.50+ is bonded to six Se atoms to form EuSe6 octahedra that share corners with six equivalent SiSiSe3 tetrahedra and edges with three equivalent EuSe6 octahedra. There are two shorter (3.09 Å) and four longer (3.10 Å) Eu–Se bond lengths. Si4- is bonded to one Si4- and three Se atoms to form distorted SiSiSe3 tetrahedra that share corners with six equivalent EuSe6 octahedra. The corner-sharing octahedral tilt angles are 76°. The Si–Si bond length is 2.36 Å. There are one shorter (2.35 Å) and two longer (2.36 Å) Si–Se bond lengths. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 1-coordinate geometry to three Na1+, two equivalent Eu+2.50+, and one Si4- atom. In the second Se site, Se is bonded in a distorted single-bond geometry to two equivalent Na1+, two equivalent Eu+2.50+, and one Si4- atom.
DOI: 10.17188/1741599
title: Materials Data on Y2Fe4Si9 by Materials Project

description: Y2Fe4Si9 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Y is bonded in a 6-coordinate geometry to three equivalent Fe and eight Si atoms. All Y–Fe bond lengths are 3.21 Å. There are a spread of Y–Si bond distances ranging from 2.87–3.20 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 7-coordinate geometry to ten Si atoms. There are a spread of Fe–Si bond distances ranging from 2.31–2.69 Å. In the second Fe site, Fe is bonded in a 10-coordinate geometry to three equivalent Y and seven Si atoms. There are four shorter (2.31 Å) and three longer (2.46 Å) Fe–Si bond lengths. There are five inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to three equivalent Y, three equivalent Fe, and four Si atoms. There are one shorter (2.40 Å) and three longer (2.65 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 6-coordinate geometry to three equivalent Y, three equivalent Fe, and three equivalent Si atoms. All Si–Si bond lengths are 2.64 Å. In the third Si site, Si is bonded in a 4-coordinate geometry to one Y, four equivalent Fe, and six Si atoms. All Si–Si bond lengths are 2.50 Å. In the fourth Si site, Si is bonded in a 4-coordinate geometry to one Y, four equivalent Fe, and six Si atoms. All Si–Si bond lengths are 2.66 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six equivalent Fe and eight Si atoms.
DOI: 10.17188/1741600
title: Materials Data on DySnAu by Materials Project

description: DyAuSn is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Dy is bonded to six equivalent Au and six equivalent Sn atoms to form a mixture of edge and face-sharing DySn6Au6 cuboctahedra. All Dy–Au bond lengths are 3.30 Å. All Dy–Sn bond lengths are 3.30 Å. Au is bonded in a 3-coordinate geometry to six equivalent Dy and three equivalent Sn atoms. All Au–Sn bond lengths are 2.73 Å. Sn is bonded in a 3-coordinate geometry to six equivalent Dy and three equivalent Au atoms.
DOI: 10.17188/1741601
title: Materials Data on Mn3Ni4Sb by Materials Project

description: Mn3Ni4Sb is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 8-coordinate geometry to eight Ni and three equivalent Sb atoms. There are a spread of Mn–Ni bond distances ranging from 2.47–2.79 Å. All Mn–Sb bond lengths are 3.03 Å. In the second Mn site, Mn is bonded in a body-centered cubic geometry to eight Ni atoms. There are two shorter (2.53 Å) and six longer (2.55 Å) Mn–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted body-centered cubic geometry to seven Mn and one Sb atom. The Ni–Sb bond length is 2.69 Å. In the second Ni site, Ni is bonded in a body-centered cubic geometry to five Mn and three equivalent Sb atoms. All Ni–Sb bond lengths are 2.60 Å. In the third Ni site, Ni is bonded in a distorted body-centered cubic geometry to seven Mn and one Sb atom. The Ni–Sb bond length is 2.69 Å. Sb is bonded in a 8-coordinate geometry to six equivalent Mn and eight Ni atoms.
DOI: 10.17188/1741602
title: Materials Data on Sr2V3O9 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: 10.17188/1741603
title: Materials Data on Sr3PrMn2O8 by Materials Project

description: Sr3PrMn2O8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 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 2.46–2.78 Å. In the second 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 2.45–2.79 Å. In the third 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 2.44–2.79 Å. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.79 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Mn–O bond distances ranging from 1.94–2.07 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Mn–O bond distances ranging from 1.94–2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Mn+3.50+ atom to form distorted OSr5Mn octahedra that share corners with seventeen OSr3PrMn2 octahedra, edges with eight OSr4PrMn octahedra, and faces with four equivalent OSr3PrMn2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the second O2- site, O2- is bonded to four Sr2+, one Pr3+, and one Mn+3.50+ atom to form distorted OSr4PrMn octahedra that share corners with seventeen OSr3PrMn2 octahedra, edges with eight OSr5Mn octahedra, and faces with four equivalent OSr3PrMn2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the third O2- site, O2- is bonded to three Sr2+, two equivalent Pr3+, and one Mn+3.50+ atom to form distorted OSr3Pr2Mn octahedra that share corners with seventeen OSr3PrMn2 octahedra, edges with eight OSr5Mn octahedra, and faces with four equivalent OSr3PrMn2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the fourth O2- site, O2- is bonded to three Sr2+, two equivalent Pr3+, and one Mn+3.50+ atom to form distorted OSr3Pr2Mn octahedra that share corners with seventeen OSr3PrMn2 octahedra, edges with eight OSr5Mn octahedra, and faces with four equivalent OSr3PrMn2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the fifth O2- site, O2- is bonded to three Sr2+, one Pr3+, and two Mn+3.50+ atoms to form distorted OSr3PrMn2 octahedra that share corners with fourteen OSr5Mn octahedra, edges with two equivalent OSr3PrMn2 octahedra, and faces with eight OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 3–57°.
DOI: 10.17188/1741604
title: Materials Data on NaMgN 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: 10.17188/1741605
title: Materials Data on Cu4H18C6S3I4 by Materials Project

description: Cu4C6H18S3I4 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Cu4C6H18S3I4 sheets oriented in the (0, 1, 0) direction. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two S2- and two equivalent I1- atoms to form a mixture of edge and corner-sharing CuS2I2 tetrahedra. There are one shorter (2.28 Å) and one longer (2.36 Å) Cu–S bond lengths. Both Cu–I bond lengths are 2.63 Å. In the second Cu1+ site, Cu1+ is bonded to one S2- and three I1- atoms to form a mixture of edge and corner-sharing CuSI3 tetrahedra. The Cu–S bond length is 2.33 Å. There are two shorter (2.67 Å) and one longer (2.72 Å) Cu–I bond lengths. In the third Cu1+ site, Cu1+ is bonded to one S2- and three I1- atoms to form a mixture of edge and corner-sharing CuSI3 tetrahedra. The Cu–S bond length is 2.34 Å. There are two shorter (2.65 Å) and one longer (2.68 Å) Cu–I bond lengths. There are three inequivalent C2- sites. In the first C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.09 Å. The C–S bond length is 1.81 Å. In the second C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–S bond length is 1.80 Å. In the third C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.09 Å. The C–S bond length is 1.81 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to two Cu1+ and two equivalent C2- atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two equivalent C2- atoms. In the third S2- site, S2- is bonded in a tetrahedral geometry to two equivalent Cu1+ and two equivalent C2- atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three Cu1+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Cu1+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three Cu1+ atoms.
DOI: 10.17188/1741606
title: Materials Data on LiFe(PO3)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: 10.17188/1741607
title: Materials Data on IrPt3 by Materials Project

description: Pt3Ir is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ir is bonded to twelve equivalent Pt atoms to form IrPt12 cuboctahedra that share corners with twelve equivalent IrPt12 cuboctahedra, edges with twenty-four equivalent PtIr4Pt8 cuboctahedra, faces with six equivalent IrPt12 cuboctahedra, and faces with twelve equivalent PtIr4Pt8 cuboctahedra. All Ir–Pt bond lengths are 2.79 Å. Pt is bonded to four equivalent Ir and eight equivalent Pt atoms to form PtIr4Pt8 cuboctahedra that share corners with twelve equivalent PtIr4Pt8 cuboctahedra, edges with eight equivalent IrPt12 cuboctahedra, edges with sixteen equivalent PtIr4Pt8 cuboctahedra, faces with four equivalent IrPt12 cuboctahedra, and faces with fourteen equivalent PtIr4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å.
DOI: 10.17188/1741608
title: Materials Data on SmLuO3 by Materials Project

description: SmLuO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu3+ is bonded to six O2- atoms to form corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Lu–O bond distances ranging from 2.19–2.24 Å. Sm3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Lu3+ and two equivalent Sm3+ atoms to form distorted corner-sharing OSm2Lu2 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and three equivalent Sm3+ atoms.
DOI: 10.17188/1741610
title: Materials Data on Li2Cr2Si5O13 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: 10.17188/1741611
title: Materials Data on V3CrN3 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: 10.17188/1741612
title: Materials Data on Li3V(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: 10.17188/1741613
title: Materials Data on BaNaPO4 by Materials Project

description: NaBaPO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.51–2.85 Å. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.01 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Ba2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, three equivalent Ba2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, two equivalent Ba2+, and one P5+ atom.