cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1757711
title: Materials Data on Li5VP3O11 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: 10.17188/1757712
title: Materials Data on Pr3TiCl5O4 by Materials Project

description: Pr3TiO4Cl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two equivalent O2- and seven Cl1- atoms. Both Pr–O bond lengths are 2.27 Å. There are a spread of Pr–Cl bond distances ranging from 2.96–3.28 Å. In the second Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two equivalent O2- and seven Cl1- atoms. Both Pr–O bond lengths are 2.28 Å. There are a spread of Pr–Cl bond distances ranging from 2.97–3.27 Å. In the third Pr3+ site, Pr3+ is bonded in a distorted bent 120 degrees geometry to two equivalent O2- and seven Cl1- atoms. Both Pr–O bond lengths are 2.29 Å. There are a spread of Pr–Cl bond distances ranging from 3.00–3.42 Å. Ti4+ is bonded to five O2- atoms to form corner-sharing TiO5 trigonal bipyramids. There is three shorter (1.85 Å) and two longer (2.04 Å) Ti–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Pr3+, one Ti4+, and one Cl1- atom. The O–Cl bond length is 3.21 Å. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Pr3+, one Ti4+, and one Cl1- atom. The O–Cl bond length is 3.27 Å. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Pr3+ and one Ti4+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pr3+ and two equivalent Cl1- atoms. Both Cl–Cl bond lengths are 3.35 Å. In the second Cl1- site, Cl1- is bonded in a 7-coordinate geometry to five Pr3+, two O2-, and six Cl1- atoms. There are two shorter (3.46 Å) and two longer (3.49 Å) Cl–Cl bond lengths. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pr3+ and two equivalent Cl1- atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pr3+ and two equivalent Cl1- atoms.
DOI: 10.17188/1757713
title: Materials Data on In2AsPt8 by Materials Project

description: Pt8In2As crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Pt+0.38- sites. In the first Pt+0.38- site, Pt+0.38- is bonded to eight Pt+0.38- and four equivalent In3+ atoms to form distorted PtIn4Pt8 cuboctahedra that share corners with four equivalent PtIn4Pt8 cuboctahedra, edges with eight equivalent PtIn4Pt8 cuboctahedra, edges with eight equivalent InPt12 cuboctahedra, faces with four equivalent InPt12 cuboctahedra, and faces with twelve PtIn4Pt8 cuboctahedra. There are four shorter (2.86 Å) and four longer (2.87 Å) Pt–Pt bond lengths. All Pt–In bond lengths are 2.86 Å. In the second Pt+0.38- site, Pt+0.38- is bonded in a 4-coordinate geometry to two equivalent Pt+0.38-, two equivalent In3+, and two equivalent As3- atoms. Both Pt–Pt bond lengths are 2.88 Å. Both Pt–In bond lengths are 2.89 Å. Both Pt–As bond lengths are 2.55 Å. In the third Pt+0.38- site, Pt+0.38- is bonded to eight Pt+0.38- and four equivalent In3+ atoms to form distorted PtIn4Pt8 cuboctahedra that share corners with eight equivalent PtIn4Pt8 cuboctahedra, edges with four equivalent InPt12 cuboctahedra, edges with eight equivalent PtIn4Pt8 cuboctahedra, faces with four equivalent InPt12 cuboctahedra, and faces with nine PtIn4Pt8 cuboctahedra. All Pt–In bond lengths are 2.86 Å. In3+ is bonded to twelve Pt+0.38- atoms to form InPt12 cuboctahedra that share corners with eight equivalent InPt12 cuboctahedra, edges with twelve PtIn4Pt8 cuboctahedra, faces with five equivalent InPt12 cuboctahedra, and faces with eight PtIn4Pt8 cuboctahedra. As3- is bonded in a body-centered cubic geometry to eight equivalent Pt+0.38- atoms.
DOI: 10.17188/1757714
title: Materials Data on Sr(CrN2)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: 10.17188/1757715
title: Materials Data on AlPPd4 by Materials Project

description: Pd4AlP crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Pd sites. In the first Pd site, Pd is bonded in a 2-coordinate geometry to two Al and two equivalent P atoms. There are one shorter (2.50 Å) and one longer (2.51 Å) Pd–Al bond lengths. Both Pd–P bond lengths are 2.44 Å. In the second Pd site, Pd is bonded in a 1-coordinate geometry to one Al and three P atoms. The Pd–Al bond length is 2.54 Å. All Pd–P bond lengths are 2.45 Å. In the third Pd site, Pd is bonded in a 1-coordinate geometry to one Al and three P atoms. The Pd–Al bond length is 2.52 Å. There are one shorter (2.44 Å) and two longer (2.48 Å) Pd–P bond lengths. In the fourth Pd site, Pd is bonded in a 2-coordinate geometry to two Al and two equivalent P atoms. There are one shorter (2.51 Å) and one longer (2.52 Å) Pd–Al bond lengths. Both Pd–P bond lengths are 2.42 Å. In the fifth Pd site, Pd is bonded in a 1-coordinate geometry to one Al and three P atoms. The Pd–Al bond length is 2.52 Å. There are one shorter (2.42 Å) and two longer (2.48 Å) Pd–P bond lengths. In the sixth Pd site, Pd is bonded in a 2-coordinate geometry to two Al and two equivalent P atoms. There are one shorter (2.52 Å) and one longer (2.53 Å) Pd–Al bond lengths. Both Pd–P bond lengths are 2.43 Å. In the seventh Pd site, Pd is bonded in a 2-coordinate geometry to two equivalent Al and three P atoms. Both Pd–Al bond lengths are 2.73 Å. There are two shorter (2.63 Å) and one longer (2.68 Å) Pd–P bond lengths. In the eighth Pd site, Pd is bonded in a 4-coordinate geometry to four Al and one P atom. There are two shorter (2.66 Å) and two longer (2.70 Å) Pd–Al bond lengths. The Pd–P bond length is 2.60 Å. In the ninth Pd site, Pd is bonded in a 2-coordinate geometry to two equivalent Al and three P atoms. Both Pd–Al bond lengths are 2.72 Å. There are two shorter (2.62 Å) and one longer (2.67 Å) Pd–P bond lengths. In the tenth Pd site, Pd is bonded in a 4-coordinate geometry to four Al and one P atom. There are two shorter (2.67 Å) and two longer (2.70 Å) Pd–Al bond lengths. The Pd–P bond length is 2.60 Å. In the eleventh Pd site, Pd is bonded in a 2-coordinate geometry to two equivalent Al and three P atoms. Both Pd–Al bond lengths are 2.71 Å. There are one shorter (2.61 Å) and two longer (2.67 Å) Pd–P bond lengths. In the twelfth Pd site, Pd is bonded in a 4-coordinate geometry to four Al and one P atom. All Pd–Al bond lengths are 2.67 Å. The Pd–P bond length is 2.64 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to nine Pd atoms. In the second Al site, Al is bonded in a 9-coordinate geometry to nine Pd atoms. In the third Al site, Al is bonded in a 9-coordinate geometry to nine Pd atoms. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Pd atoms. In the second P site, P is bonded in a 9-coordinate geometry to nine Pd atoms. In the third P site, P is bonded in a 9-coordinate geometry to nine Pd atoms.
DOI: 10.17188/1757716
title: Materials Data on ZnPb3 by Materials Project

description: ZnPb3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zn is bonded in a body-centered cubic geometry to eight equivalent Pb atoms. All Zn–Pb bond lengths are 3.35 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a distorted body-centered cubic geometry to four equivalent Zn and four equivalent Pb atoms. All Pb–Pb bond lengths are 3.35 Å. In the second Pb site, Pb is bonded in a body-centered cubic geometry to eight equivalent Pb atoms.
DOI: 10.17188/1757717
title: Materials Data on CaSnS3 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: 10.17188/1757718
title: Materials Data on Sr2Fe(PO4)3 by Materials Project

description: Sr2Fe(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.92 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.05 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–44°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Sr, one Fe, and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to three equivalent Sr and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Sr, one Fe, and one P atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Sr, one Fe, and one P atom.
DOI: 10.17188/1757719
title: Materials Data on LiCoPO4 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: 10.17188/1757720
title: Materials Data on CsFeBP2HO9 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: 10.17188/1757721
title: Materials Data on YZn2 by Materials Project

description: Zn2Y is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to four equivalent Y and twelve equivalent Zn atoms. All Y–Y bond lengths are 3.35 Å. All Y–Zn bond lengths are 3.21 Å. Zn is bonded to six equivalent Y and six equivalent Zn atoms to form a mixture of corner, edge, and face-sharing ZnY6Zn6 cuboctahedra. All Zn–Zn bond lengths are 2.73 Å.
DOI: 10.17188/1757722
title: Materials Data on Na2Te3Mo3O16 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: 10.17188/1757723
title: Materials Data on Mg2Cd by Materials Project

description: Mg2Cd crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six equivalent Cd atoms to form distorted MgMg6Cd6 cuboctahedra that share corners with six equivalent CdMg8Cd4 cuboctahedra, corners with twelve MgMg6Cd6 cuboctahedra, edges with seven equivalent CdMg8Cd4 cuboctahedra, edges with eleven MgMg6Cd6 cuboctahedra, faces with six equivalent CdMg8Cd4 cuboctahedra, and faces with fourteen MgMg6Cd6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.21 Å. All Mg–Cd bond lengths are 3.13 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Cd atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with six equivalent CdMg8Cd4 cuboctahedra, corners with twelve MgMg6Cd6 cuboctahedra, edges with seven MgMg6Cd6 cuboctahedra, edges with eleven equivalent CdMg8Cd4 cuboctahedra, faces with four equivalent CdMg8Cd4 cuboctahedra, and faces with sixteen MgMg6Cd6 cuboctahedra. There are four shorter (3.15 Å) and two longer (3.21 Å) Mg–Mg bond lengths. Both Mg–Cd bond lengths are 3.11 Å. Cd is bonded to eight Mg and four equivalent Cd atoms to form distorted CdMg8Cd4 cuboctahedra that share corners with six equivalent CdMg8Cd4 cuboctahedra, corners with twelve MgMg6Cd6 cuboctahedra, edges with eighteen MgMg6Cd6 cuboctahedra, faces with ten MgMg6Cd6 cuboctahedra, and faces with ten equivalent CdMg8Cd4 cuboctahedra. There are two shorter (3.13 Å) and two longer (3.21 Å) Cd–Cd bond lengths.
DOI: 10.17188/1757724
title: Materials Data on V2C12(NF3)3 by Materials Project

description: V2F9(C4N)3 is Sodium arsenide structured and crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of six C4N clusters and two V2F9 clusters. In each C4N cluster, there are four inequivalent C+0.67+ sites. In the first C+0.67+ site, C+0.67+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.70 Å. In the second C+0.67+ site, C+0.67+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.46 Å. In the third C+0.67+ site, C+0.67+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.53 Å. In the fourth C+0.67+ site, C+0.67+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.54 Å. N3- is bonded in a 3-coordinate geometry to four C+0.67+ atoms. In each V2F9 cluster, there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six F1- atoms to form distorted face-sharing VF6 octahedra. There are a spread of V–F bond distances ranging from 1.78–2.05 Å. In the second V5+ site, V5+ is bonded to six F1- atoms to form distorted face-sharing VF6 octahedra. There are a spread of V–F bond distances ranging from 1.78–2.05 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the seventh F1- site, F1- is bonded in an L-shaped geometry to two V5+ atoms. In the eighth F1- site, F1- is bonded in an L-shaped geometry to two V5+ atoms. In the ninth F1- site, F1- is bonded in an L-shaped geometry to two V5+ atoms.
DOI: 10.17188/1757725
title: Materials Data on KRe3(SO)4 by Materials Project

description: KRe3(SO)4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one KRe3(SO)4 ribbon oriented in the (0, 1, -1) direction. K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.55–3.00 Å. There are three inequivalent Re5+ sites. In the first Re5+ site, Re5+ is bonded in a distorted single-bond geometry to four S2- and one O2- atom. There are a spread of Re–S bond distances ranging from 2.38–2.41 Å. The Re–O bond length is 1.71 Å. In the second Re5+ site, Re5+ is bonded in a distorted single-bond geometry to four S2- and one O2- atom. There are one shorter (2.39 Å) and three longer (2.40 Å) Re–S bond lengths. The Re–O bond length is 1.70 Å. In the third Re5+ site, Re5+ is bonded in a distorted single-bond geometry to four S2- and one O2- atom. There are two shorter (2.39 Å) and two longer (2.40 Å) Re–S bond lengths. The Re–O bond length is 1.70 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Re5+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Re5+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Re5+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Re5+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Re5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom.
DOI: 10.17188/1757726
title: Materials Data on Sm2MnRhO6 by Materials Project

description: Sm2MnRhO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.72 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent RhO6 octahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are two shorter (1.95 Å) and four longer (2.11 Å) Mn–O bond lengths. Rh4+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are two shorter (2.07 Å) and four longer (2.09 Å) Rh–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sm3+, one Mn2+, and one Rh4+ atom to form distorted corner-sharing OSm2MnRh trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sm3+, one Mn2+, and one Rh4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sm3+, one Mn2+, and one Rh4+ atom.
DOI: 10.17188/1757728
title: Materials Data on Tm4Ni by Materials Project

description: Tm4Ni is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Tm4Ni clusters. Tm is bonded in a single-bond geometry to one Ni atom. The Tm–Ni bond length is 2.49 Å. Ni is bonded in a tetrahedral geometry to four equivalent Tm atoms.
DOI: 10.17188/1757729
title: Materials Data on NaCrN 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: 10.17188/1757730
title: Materials Data on Li24Mn5Cr7O36 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: 10.17188/1757731
title: Materials Data on Cu3P4Pb3O16 by Materials Project

description: Pb3Cu3(PO4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.99 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one PbO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.16 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Pb–O bond distances ranging from 2.38–2.78 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.45–3.25 Å. There are two 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 PbO6 octahedra and corners with two equivalent CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent PbO6 octahedra and corners with three equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 40–60°. There is three shorter (1.55 Å) and one longer (1.59 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Pb2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+, one Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one Pb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, two equivalent Pb2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one Pb2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, two Pb2+, and one P5+ atom.
DOI: 10.17188/1757732
title: Materials Data on Sr(CuSn)2 by Materials Project

description: SrCu2Sn2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr is bonded in a 10-coordinate geometry to six equivalent Cu and eight equivalent Sn atoms. There are two shorter (3.22 Å) and four longer (3.38 Å) Sr–Cu bond lengths. There are four shorter (3.53 Å) and four longer (3.72 Å) Sr–Sn bond lengths. Cu is bonded in a 9-coordinate geometry to three equivalent Sr, two equivalent Cu, and four equivalent Sn atoms. Both Cu–Cu bond lengths are 2.59 Å. There are a spread of Cu–Sn bond distances ranging from 2.64–2.70 Å. Sn is bonded in a 9-coordinate geometry to four equivalent Sr, four equivalent Cu, and one Sn atom. The Sn–Sn bond length is 3.15 Å.
DOI: 10.17188/1757733
title: Materials Data on LiP4WO12 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: 10.17188/1757734
title: Materials Data on VO2F 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