cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1652641
title: Materials Data on LaMo6(SeS)4 by Materials Project

description: LaMo6(SeS)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. La3+ is bonded in a body-centered cubic geometry to four Se2- and four S2- atoms. There are a spread of La–Se bond distances ranging from 3.08–3.20 Å. There are a spread of La–S bond distances ranging from 2.85–3.18 Å. There are six inequivalent Mo+2.17+ sites. In the first Mo+2.17+ site, Mo+2.17+ is bonded to three Se2- and two S2- atoms to form a mixture of edge and corner-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.70 Å. There are one shorter (2.41 Å) and one longer (2.53 Å) Mo–S bond lengths. In the second Mo+2.17+ site, Mo+2.17+ is bonded to three Se2- and two S2- atoms to form a mixture of edge and corner-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.57–2.72 Å. There are one shorter (2.42 Å) and one longer (2.47 Å) Mo–S bond lengths. In the third Mo+2.17+ site, Mo+2.17+ is bonded to two Se2- and three S2- atoms to form a mixture of edge and corner-sharing MoSe2S3 square pyramids. There are one shorter (2.58 Å) and one longer (2.69 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.42–2.54 Å. In the fourth Mo+2.17+ site, Mo+2.17+ is bonded to two Se2- and three S2- atoms to form a mixture of edge and corner-sharing MoSe2S3 square pyramids. There are one shorter (2.60 Å) and one longer (2.68 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.42–2.68 Å. In the fifth Mo+2.17+ site, Mo+2.17+ is bonded to three Se2- and two S2- atoms to form a mixture of edge and corner-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.60–2.74 Å. There are one shorter (2.42 Å) and one longer (2.48 Å) Mo–S bond lengths. In the sixth Mo+2.17+ site, Mo+2.17+ is bonded to three Se2- and two S2- atoms to form a mixture of edge and corner-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.58–2.69 Å. There are one shorter (2.41 Å) and one longer (2.67 Å) Mo–S bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.17+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.17+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.17+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.17+ atoms. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one La3+ and three Mo+2.17+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one La3+ and three Mo+2.17+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.17+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.17+ atoms.
DOI: 10.17188/1652642
title: Materials Data on Tb(GaFe)6 by Materials Project

description: TbFe6Ga6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to twelve Fe and eight Ga atoms. There are eight shorter (3.16 Å) and four longer (3.33 Å) Tb–Fe bond lengths. There are four shorter (3.02 Å) and four longer (3.28 Å) Tb–Ga bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Tb, six Fe, and four equivalent Ga atoms to form distorted FeTb2Ga4Fe6 cuboctahedra that share corners with four equivalent GaTb2Ga6Fe4 cuboctahedra, corners with fourteen FeTb2Ga4Fe6 cuboctahedra, edges with four equivalent FeTb2Ga6Fe4 cuboctahedra, edges with four equivalent GaTb2Ga6Fe4 cuboctahedra, faces with four equivalent GaTb2Ga6Fe4 cuboctahedra, and faces with ten FeTb2Ga4Fe6 cuboctahedra. There are four shorter (2.48 Å) and two longer (2.59 Å) Fe–Fe bond lengths. All Fe–Ga bond lengths are 2.53 Å. In the second Fe site, Fe is bonded to two equivalent Tb, four Fe, and six Ga atoms to form distorted FeTb2Ga6Fe4 cuboctahedra that share corners with four equivalent GaTb2Ga6Fe4 cuboctahedra, corners with fourteen FeTb2Ga4Fe6 cuboctahedra, edges with two equivalent GaTb2Ga6Fe4 cuboctahedra, edges with five FeTb2Ga4Fe6 cuboctahedra, faces with four equivalent GaTb2Ga6Fe4 cuboctahedra, and faces with eleven FeTb2Ga4Fe6 cuboctahedra. There are one shorter (2.43 Å) and one longer (2.67 Å) Fe–Fe bond lengths. There are a spread of Fe–Ga bond distances ranging from 2.58–2.93 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Tb, four equivalent Fe, and six Ga atoms to form GaTb2Ga6Fe4 cuboctahedra that share corners with six equivalent GaTb2Ga6Fe4 cuboctahedra, corners with twelve FeTb2Ga4Fe6 cuboctahedra, edges with eight FeTb2Ga4Fe6 cuboctahedra, faces with two equivalent GaTb2Ga6Fe4 cuboctahedra, and faces with twelve FeTb2Ga4Fe6 cuboctahedra. There are two shorter (2.59 Å) and four longer (2.78 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 12-coordinate geometry to one Tb, six Fe, and three Ga atoms. The Ga–Ga bond length is 2.57 Å.
DOI: 10.17188/1652643
title: Materials Data on Li3CN2 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: 10.17188/1652644
title: Materials Data on Re3Br10N by Materials Project

description: Re3NBr10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Re+4.33+ sites. In the first Re+4.33+ site, Re+4.33+ is bonded to five Br1- atoms to form corner-sharing ReBr5 square pyramids. There are a spread of Re–Br bond distances ranging from 2.46–2.71 Å. In the second Re+4.33+ site, Re+4.33+ is bonded to five Br1- atoms to form a mixture of distorted edge and corner-sharing ReBr5 square pyramids. There are a spread of Re–Br bond distances ranging from 2.42–2.87 Å. N3- is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of N–Br bond distances ranging from 3.27–3.75 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Re+4.33+ and one N3- atom. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Re+4.33+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Re+4.33+ and two equivalent N3- atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Re+4.33+ and two equivalent N3- atoms. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Re+4.33+ atoms. In the sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Re+4.33+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+4.33+ and two equivalent N3- atoms.
DOI: 10.17188/1652645
title: Materials Data on CaTbRh2 by Materials Project

description: CaTbRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Ca–Rh bond lengths are 2.97 Å. Tb is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Tb–Rh bond lengths are 2.97 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Tb atoms.
DOI: 10.17188/1652646
title: Materials Data on TmMnIn by Materials Project

description: TmMnIn crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tm is bonded to six equivalent Mn and six equivalent In atoms to form a mixture of distorted edge and face-sharing TmMn6In6 cuboctahedra. All Tm–Mn bond lengths are 3.24 Å. All Tm–In bond lengths are 3.24 Å. Mn is bonded in a 3-coordinate geometry to six equivalent Tm and three equivalent In atoms. All Mn–In bond lengths are 2.74 Å. In is bonded in a 3-coordinate geometry to six equivalent Tm and three equivalent Mn atoms.
DOI: 10.17188/1652648
title: Materials Data on Cu2SnSe3 by Materials Project

description: Cu2SnSe3 is Enargite-like structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five equivalent SnSe4 tetrahedra and corners with seven equivalent CuSe4 tetrahedra. There are three shorter (2.44 Å) and one longer (2.45 Å) Cu–Se bond lengths. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent SnSe4 tetrahedra and corners with ten equivalent CuSe4 tetrahedra. There are two shorter (2.61 Å) and two longer (2.69 Å) Sn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Cu1+ and two equivalent Sn4+ atoms to form corner-sharing SeCu2Sn2 tetrahedra. In the second Se2- site, Se2- is bonded to three equivalent Cu1+ and one Sn4+ atom to form corner-sharing SeCu3Sn tetrahedra.
DOI: 10.17188/1652649
title: Materials Data on HfSiNi by Materials Project

description: NiHfSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf is bonded in a 11-coordinate geometry to six equivalent Ni and five equivalent Si atoms. There are a spread of Hf–Ni bond distances ranging from 2.82–3.04 Å. There are a spread of Hf–Si bond distances ranging from 2.70–2.74 Å. Ni is bonded in a 12-coordinate geometry to six equivalent Hf, two equivalent Ni, and four equivalent Si atoms. Both Ni–Ni bond lengths are 2.76 Å. There are a spread of Ni–Si bond distances ranging from 2.35–2.49 Å. Si is bonded in a 9-coordinate geometry to five equivalent Hf and four equivalent Ni atoms.
DOI: 10.17188/1652650
title: Materials Data on CSN2 by Materials Project

description: CN2S is alpha-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four aminothiocyanate molecules. C4+ is bonded in a distorted single-bond geometry to one N1- and one S2- atom. The C–N bond length is 1.17 Å. The C–S bond length is 1.87 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.48 Å. In the second N1- site, N1- is bonded in a single-bond geometry to one C4+ atom. S2- is bonded in a distorted single-bond geometry to one C4+ and one N1- atom.
DOI: 10.17188/1652651
title: Materials Data on K2Mo4O13 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: 10.17188/1652653
title: Materials Data on Na2BrCl by Materials Project

description: Na2BrCl is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to three equivalent Br1- and three equivalent Cl1- atoms to form a mixture of edge and corner-sharing NaBr3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Br bond lengths are 2.98 Å. All Na–Cl bond lengths are 2.89 Å. Br1- is bonded to six equivalent Na1+ atoms to form BrNa6 octahedra that share corners with six equivalent ClNa6 octahedra, edges with six equivalent BrNa6 octahedra, and edges with six equivalent ClNa6 octahedra. The corner-sharing octahedral tilt angles are 2°. Cl1- is bonded to six equivalent Na1+ atoms to form ClNa6 octahedra that share corners with six equivalent BrNa6 octahedra, edges with six equivalent BrNa6 octahedra, and edges with six equivalent ClNa6 octahedra. The corner-sharing octahedral tilt angles are 2°.
DOI: 10.17188/1652654
title: Materials Data on LiMn6O5F7 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: 10.17188/1652655
title: Materials Data on Y6Si7Ni16 by Materials Project

description: Y6Ni16Si7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to eight Ni and four equivalent Si atoms. There are four shorter (2.82 Å) and four longer (2.90 Å) Y–Ni bond lengths. All Y–Si bond lengths are 2.97 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Y, six Ni, and three equivalent Si atoms. All Ni–Ni bond lengths are 2.58 Å. All Ni–Si bond lengths are 2.40 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to three equivalent Y, six Ni, and four Si atoms. All Ni–Ni bond lengths are 2.83 Å. There are one shorter (2.45 Å) and three longer (2.57 Å) Ni–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded to four equivalent Y and eight Ni atoms to form a mixture of corner and face-sharing SiY4Ni8 cuboctahedra. In the second Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Ni atoms.
DOI: 10.17188/1652656
title: Materials Data on SmAlNi by Materials Project

description: SmNiAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to three equivalent Sm, five Ni, and seven Al atoms. There are two shorter (3.28 Å) and one longer (3.31 Å) Sm–Sm bond lengths. There are a spread of Sm–Ni bond distances ranging from 2.95–3.26 Å. There are a spread of Sm–Al bond distances ranging from 3.17–3.25 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to four Sm, seven Ni, and five Al atoms. The Sm–Sm bond length is 3.01 Å. There are a spread of Sm–Ni bond distances ranging from 3.07–3.15 Å. There are a spread of Sm–Al bond distances ranging from 3.10–3.23 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Sm and six Al atoms to form NiSm6Al6 cuboctahedra that share corners with four equivalent AlSm6Al2Ni4 cuboctahedra, corners with fourteen NiSm6Al6 cuboctahedra, edges with six NiSm6Al6 cuboctahedra, faces with four equivalent NiSm6Al2Ni4 cuboctahedra, and faces with fourteen AlSm6Al2Ni4 cuboctahedra. There are a spread of Ni–Al bond distances ranging from 2.68–2.74 Å. In the second Ni site, Ni is bonded to six Sm, four Ni, and two equivalent Al atoms to form distorted NiSm6Al2Ni4 cuboctahedra that share corners with eight NiSm6Al6 cuboctahedra, corners with ten AlSm6Al2Ni4 cuboctahedra, edges with two equivalent NiSm6Al2Ni4 cuboctahedra, edges with four equivalent AlSm6Al4Ni2 cuboctahedra, faces with eight AlSm6Al2Ni4 cuboctahedra, and faces with ten NiSm6Al6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.66–2.76 Å. Both Ni–Al bond lengths are 2.57 Å. In the third Ni site, Ni is bonded to six Sm, four equivalent Ni, and two equivalent Al atoms to form distorted NiSm6Al2Ni4 cuboctahedra that share corners with six NiSm6Al6 cuboctahedra, corners with twelve AlSm6Al2Ni4 cuboctahedra, edges with six NiSm6Al6 cuboctahedra, faces with eight equivalent NiSm6Al2Ni4 cuboctahedra, and faces with ten AlSm6Al2Ni4 cuboctahedra. Both Ni–Al bond lengths are 2.56 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Sm, four Ni, and two equivalent Al atoms to form distorted AlSm6Al2Ni4 cuboctahedra that share corners with four equivalent AlSm6Al4Ni2 cuboctahedra, corners with eight NiSm6Al6 cuboctahedra, edges with six equivalent AlSm6Al2Ni4 cuboctahedra, faces with eight AlSm6Al2Ni4 cuboctahedra, and faces with twelve NiSm6Al6 cuboctahedra. Both Al–Al bond lengths are 2.74 Å. In the second Al site, Al is bonded to six Sm, two equivalent Ni, and four Al atoms to form distorted AlSm6Al4Ni2 cuboctahedra that share corners with eight AlSm6Al2Ni4 cuboctahedra, corners with ten NiSm6Al2Ni4 cuboctahedra, edges with two equivalent AlSm6Al4Ni2 cuboctahedra, edges with four equivalent NiSm6Al2Ni4 cuboctahedra, faces with eight NiSm6Al6 cuboctahedra, and faces with ten AlSm6Al2Ni4 cuboctahedra. There are one shorter (2.71 Å) and one longer (2.77 Å) Al–Al bond lengths.
DOI: 10.17188/1652658
title: Materials Data on NaBiPd2 by Materials Project

description: NaPd2Bi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a distorted body-centered cubic geometry to eight equivalent Pd and six equivalent Bi atoms. All Na–Pd bond lengths are 2.94 Å. All Na–Bi bond lengths are 3.39 Å. Pd is bonded in a distorted body-centered cubic geometry to four equivalent Na and four equivalent Bi atoms. All Pd–Bi bond lengths are 2.94 Å. Bi is bonded in a 8-coordinate geometry to six equivalent Na and eight equivalent Pd atoms.
DOI: 10.17188/1652659
title: Materials Data on Tb2Sc3Si4 by Materials Project

description: Tb2Sc3Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb+3.50+ is bonded to seven Si4- atoms to form distorted TbSi7 pentagonal bipyramids that share corners with four equivalent ScSi6 octahedra, corners with six equivalent TbSi7 pentagonal bipyramids, corners with five equivalent ScSi6 pentagonal pyramids, edges with two equivalent TbSi7 pentagonal bipyramids, edges with three equivalent ScSi6 pentagonal pyramids, faces with two equivalent ScSi6 octahedra, faces with three equivalent TbSi7 pentagonal bipyramids, and faces with three equivalent ScSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Tb–Si bond distances ranging from 2.94–3.34 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six Si4- atoms to form ScSi6 octahedra that share corners with four equivalent ScSi6 octahedra, corners with eight equivalent TbSi7 pentagonal bipyramids, corners with six equivalent ScSi6 pentagonal pyramids, faces with four equivalent TbSi7 pentagonal bipyramids, and faces with four equivalent ScSi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sc–Si bond distances ranging from 2.80–2.97 Å. In the second Sc3+ site, Sc3+ is bonded to six Si4- atoms to form distorted ScSi6 pentagonal pyramids that share corners with three equivalent ScSi6 octahedra, corners with five equivalent TbSi7 pentagonal bipyramids, corners with four equivalent ScSi6 pentagonal pyramids, edges with three equivalent TbSi7 pentagonal bipyramids, edges with three equivalent ScSi6 pentagonal pyramids, faces with two equivalent ScSi6 octahedra, faces with three equivalent TbSi7 pentagonal bipyramids, and a faceface with one ScSi6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Sc–Si bond distances ranging from 2.73–2.85 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Tb+3.50+, six Sc3+, and one Si4- atom. The Si–Si bond length is 2.55 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Tb+3.50+, four Sc3+, and one Si4- atom. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Tb+3.50+, four Sc3+, and one Si4- atom. The Si–Si bond length is 2.54 Å.
DOI: 10.17188/1652660
title: Materials Data on CaEr4Zr4O14 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: 10.17188/1652661
title: Materials Data on Y2Fe2O7 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: 10.17188/1652662
title: Materials Data on U2(Ga3Rh)3 by Materials Project

description: U2Rh3Ga9 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. U is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of U–Ga bond distances ranging from 3.03–3.17 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.57–2.66 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.56–2.65 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent U, two equivalent Rh, and six Ga atoms. There are four shorter (2.76 Å) and two longer (2.77 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent U, three Rh, and three Ga atoms. There are one shorter (2.79 Å) and one longer (2.88 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent U, three Rh, and five Ga atoms. There are two shorter (2.81 Å) and one longer (2.84 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent U, two equivalent Rh, and six Ga atoms. The Ga–Ga bond length is 2.73 Å.
DOI: 10.17188/1652663
title: Materials Data on LaCe(SnRu)2 by Materials Project

description: CeLa(RuSn)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ce is bonded in a distorted bent 150 degrees geometry to two equivalent Ru and seven Sn atoms. There are one shorter (2.57 Å) and one longer (2.66 Å) Ce–Ru bond lengths. There are a spread of Ce–Sn bond distances ranging from 3.47–3.59 Å. La is bonded in a distorted bent 150 degrees geometry to two equivalent Ru and seven Sn atoms. Both La–Ru bond lengths are 2.66 Å. There are a spread of La–Sn bond distances ranging from 3.46–3.58 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 2-coordinate geometry to two equivalent Ce and three Sn atoms. There are two shorter (2.68 Å) and one longer (2.88 Å) Ru–Sn bond lengths. In the second Ru site, Ru is bonded in a 2-coordinate geometry to two equivalent La and three Sn atoms. There are two shorter (2.71 Å) and one longer (2.79 Å) Ru–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Ce, four equivalent La, three Ru, and two equivalent Sn atoms. There are one shorter (3.12 Å) and one longer (3.35 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Ce, three equivalent La, three Ru, and two equivalent Sn atoms.
DOI: 10.17188/1652664
title: Materials Data on Ti3Mn2Fe(PO4)6 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