cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1717333
title: Materials Data on Mg5Ni9P7 by Materials Project

description: Mg5Ni9P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five P3- atoms to form distorted MgP5 trigonal bipyramids that share corners with four MgP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, corners with four equivalent MgP5 trigonal bipyramids, an edgeedge with one MgP6 pentagonal pyramid, edges with seven NiP4 tetrahedra, and edges with four equivalent MgP5 trigonal bipyramids. There are a spread of Mg–P bond distances ranging from 2.57–2.61 Å. In the second Mg2+ site, Mg2+ is bonded to six equivalent P3- atoms to form distorted MgP6 pentagonal pyramids that share corners with twelve NiP4 tetrahedra, corners with six equivalent MgP5 trigonal bipyramids, edges with twelve NiP4 tetrahedra, and faces with two equivalent MgP6 pentagonal pyramids. All Mg–P bond lengths are 2.75 Å. In the third Mg2+ site, Mg2+ is bonded to six equivalent P3- atoms to form distorted MgP6 pentagonal pyramids that share corners with twelve NiP4 tetrahedra, corners with six equivalent MgP5 trigonal bipyramids, edges with nine NiP4 tetrahedra, edges with three equivalent MgP5 trigonal bipyramids, and faces with two equivalent MgP6 pentagonal pyramids. All Mg–P bond lengths are 2.82 Å. There are three inequivalent Ni+1.22+ sites. In the first Ni+1.22+ site, Ni+1.22+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent MgP6 pentagonal pyramids, corners with twelve NiP4 tetrahedra, corners with two equivalent MgP5 trigonal bipyramids, edges with three MgP6 pentagonal pyramids, edges with three NiP4 tetrahedra, and edges with two equivalent MgP5 trigonal bipyramids. There are a spread of Ni–P bond distances ranging from 2.20–2.50 Å. In the second Ni+1.22+ site, Ni+1.22+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent MgP6 pentagonal pyramids, corners with ten NiP4 tetrahedra, corners with four equivalent MgP5 trigonal bipyramids, edges with three MgP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and an edgeedge with one MgP5 trigonal bipyramid. There are a spread of Ni–P bond distances ranging from 2.19–2.32 Å. In the third Ni+1.22+ site, Ni+1.22+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four MgP6 pentagonal pyramids, corners with ten NiP4 tetrahedra, corners with two equivalent MgP5 trigonal bipyramids, an edgeedge with one MgP6 pentagonal pyramid, edges with three NiP4 tetrahedra, and edges with four equivalent MgP5 trigonal bipyramids. There are two shorter (2.28 Å) and two longer (2.35 Å) Ni–P bond lengths. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to three Mg2+ and six Ni+1.22+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to six equivalent Mg2+ and three equivalent Ni+1.22+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to four Mg2+ and five Ni+1.22+ atoms.
DOI: 10.17188/1717334
title: Materials Data on Zr6Zn23Ge by Materials Project

description: Zr6Zn23Ge crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a distorted single-bond geometry to twelve Zn and one Ge atom. There are a spread of Zr–Zn bond distances ranging from 2.96–3.15 Å. The Zr–Ge bond length is 2.66 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Zr and eight Zn atoms to form ZnZr4Zn8 cuboctahedra that share corners with four equivalent ZnZr4Zn8 cuboctahedra, edges with two equivalent GeZr6 octahedra, and faces with eight equivalent ZnZr4Zn8 cuboctahedra. There are four shorter (2.54 Å) and four longer (2.71 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Zr and nine Zn atoms. There are three shorter (2.75 Å) and three longer (3.03 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Zn–Zn bond lengths are 2.66 Å. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to three equivalent Zr and ten Zn atoms. All Zn–Zn bond lengths are 3.07 Å. Ge is bonded to six equivalent Zr atoms to form GeZr6 octahedra that share edges with twelve equivalent ZnZr4Zn8 cuboctahedra.
DOI: 10.17188/1717335
title: Materials Data on Rb2NaMoCl6 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: 10.17188/1717336
title: Materials Data on KVOF4 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: 10.17188/1717337
title: Materials Data on Er5Bi3 by Materials Project

description: Er5Bi3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Er–Bi bond distances ranging from 3.10–3.52 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Er–Bi bond distances ranging from 3.10–3.55 Å. In the third Er site, Er is bonded to five Bi atoms to form distorted edge-sharing ErBi5 square pyramids. There are a spread of Er–Bi bond distances ranging from 3.18–3.24 Å. In the fourth Er site, Er is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Er–Bi bond distances ranging from 3.05–3.37 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to eight Er atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to nine Er atoms.
DOI: 10.17188/1717338
title: Materials Data on Sr4ZrN4 by Materials Project

description: Sr4ZrN4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are a spread of Sr–N bond distances ranging from 2.57–2.68 Å. In the second Sr2+ site, Sr2+ is bonded to four N3- atoms to form distorted SrN4 trigonal pyramids that share corners with four SrN5 square pyramids, corners with four equivalent ZrN4 tetrahedra, and edges with two equivalent SrN4 trigonal pyramids. There are a spread of Sr–N bond distances ranging from 2.56–2.68 Å. In the third Sr2+ site, Sr2+ is bonded to five N3- atoms to form SrN5 square pyramids that share corners with three equivalent SrN5 square pyramids, corners with three equivalent ZrN4 tetrahedra, corners with two equivalent SrN4 trigonal pyramids, edges with five SrN5 square pyramids, and an edgeedge with one ZrN4 tetrahedra. There are a spread of Sr–N bond distances ranging from 2.66–2.73 Å. In the fourth Sr2+ site, Sr2+ is bonded to five N3- atoms to form SrN5 square pyramids that share corners with three equivalent SrN5 square pyramids, a cornercorner with one ZrN4 tetrahedra, corners with two equivalent SrN4 trigonal pyramids, edges with five SrN5 square pyramids, and edges with two equivalent ZrN4 tetrahedra. There are a spread of Sr–N bond distances ranging from 2.67–2.80 Å. Zr4+ is bonded to four N3- atoms to form ZrN4 tetrahedra that share corners with four SrN5 square pyramids, corners with four equivalent SrN4 trigonal pyramids, and edges with three SrN5 square pyramids. There are a spread of Zr–N bond distances ranging from 2.10–2.15 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to five Sr2+ and one Zr4+ atom to form NSr5Zr octahedra that share corners with four NSr5Zr octahedra, corners with two equivalent NSr3Zr trigonal pyramids, and edges with eight NSr5Zr octahedra. The corner-sharing octahedra tilt angles range from 8–20°. In the second N3- site, N3- is bonded to three Sr2+ and one Zr4+ atom to form distorted NSr3Zr trigonal pyramids that share corners with ten NSr5Zr octahedra and an edgeedge with one NSr3Zr trigonal pyramid. The corner-sharing octahedra tilt angles range from 55–74°. In the third N3- site, N3- is bonded to five Sr2+ and one Zr4+ atom to form NSr5Zr octahedra that share corners with two equivalent NSr5Zr octahedra, corners with six equivalent NSr3Zr trigonal pyramids, and edges with six NSr5Zr octahedra. The corner-sharing octahedra tilt angles range from 11–12°. In the fourth N3- site, N3- is bonded to five Sr2+ and one Zr4+ atom to form distorted NSr5Zr octahedra that share corners with two equivalent NSr5Zr octahedra, corners with two equivalent NSr3Zr trigonal pyramids, and edges with nine NSr5Zr octahedra. The corner-sharing octahedra tilt angles range from 8–20°.
DOI: 10.17188/1717339
title: Materials Data on Tb3Co by Materials Project

description: Tb3Co is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Tb3Co sheets oriented in the (0, 0, 1) direction. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 2-coordinate geometry to two equivalent Co atoms. There are one shorter (2.74 Å) and one longer (2.87 Å) Tb–Co bond lengths. In the second Tb site, Tb is bonded in a distorted bent 150 degrees geometry to two equivalent Co atoms. There are one shorter (2.67 Å) and one longer (2.83 Å) Tb–Co bond lengths. Co is bonded in a 6-coordinate geometry to six Tb atoms.
DOI: 10.17188/1717340
title: Materials Data on TbGa2Ni by Materials Project

description: TbNiGa2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb is bonded in a 5-coordinate geometry to three equivalent Ni and ten equivalent Ga atoms. There are one shorter (2.85 Å) and two longer (3.02 Å) Tb–Ni bond lengths. There are a spread of Tb–Ga bond distances ranging from 2.98–3.27 Å. Ni is bonded in a 9-coordinate geometry to three equivalent Tb and six equivalent Ga atoms. All Ni–Ga bond lengths are 2.51 Å. Ga is bonded in a 12-coordinate geometry to five equivalent Tb and three equivalent Ni atoms.
DOI: 10.17188/1717342
title: Materials Data on Sc2GaPd by Materials Project

description: Sc2PdGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to four equivalent Pd and four equivalent Ga atoms. All Sc–Pd bond lengths are 2.90 Å. All Sc–Ga bond lengths are 2.90 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. Ga is bonded in a body-centered cubic geometry to eight equivalent Sc atoms.
DOI: 10.17188/1717344
title: Materials Data on LiFeF3 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: 10.17188/1717345
title: Materials Data on K2RbScV2O8 by Materials Project

description: RbK2ScV2O8 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent VO4 tetrahedra, and faces with two equivalent ScO6 octahedra. There are six shorter (3.10 Å) and six longer (3.39 Å) Rb–O bond lengths. K1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.61–3.23 Å. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent VO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Sc–O bond lengths are 2.13 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent ScO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. There is one shorter (1.69 Å) and three longer (1.77 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent Rb1+, one K1+, and one V5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, three equivalent K1+, one Sc3+, and one V5+ atom.
DOI: 10.17188/1717346
title: Materials Data on Li3Fe2(SiO4)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: 10.17188/1717347
title: Materials Data on Mn5In4SbPd10 by Materials Project

description: Mn5Pd10In4Sb is Heusler-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a body-centered cubic geometry to eight Pd and three equivalent Sb atoms. There are a spread of Mn–Pd bond distances ranging from 2.76–2.80 Å. All Mn–Sb bond lengths are 3.22 Å. In the second Mn site, Mn is bonded in a body-centered cubic geometry to eight Pd atoms. All Mn–Pd bond lengths are 2.78 Å. In the third Mn site, Mn is bonded in a body-centered cubic geometry to eight Pd atoms. All Mn–Pd bond lengths are 2.78 Å. There are seven inequivalent Pd sites. In the first Pd site, Pd is bonded in a body-centered cubic geometry to four Mn and four In atoms. There are one shorter (2.77 Å) and three longer (2.78 Å) Pd–In bond lengths. In the second Pd site, Pd is bonded in a body-centered cubic geometry to four equivalent Mn, one In, and three equivalent Sb atoms. The Pd–In bond length is 2.79 Å. All Pd–Sb bond lengths are 2.78 Å. In the third Pd site, Pd is bonded in a body-centered cubic geometry to four Mn and four In atoms. All Pd–In bond lengths are 2.78 Å. In the fourth Pd site, Pd is bonded in a body-centered cubic geometry to four Mn and four equivalent In atoms. All Pd–Mn bond lengths are 2.78 Å. All Pd–In bond lengths are 2.78 Å. In the fifth Pd site, Pd is bonded in a body-centered cubic geometry to four Mn and four equivalent In atoms. All Pd–Mn bond lengths are 2.78 Å. All Pd–In bond lengths are 2.78 Å. In the sixth Pd site, Pd is bonded in a body-centered cubic geometry to four Mn, three equivalent In, and one Sb atom. All Pd–In bond lengths are 2.79 Å. The Pd–Sb bond length is 2.77 Å. In the seventh Pd site, Pd is bonded in a body-centered cubic geometry to four Mn and four equivalent In atoms. All Pd–In bond lengths are 2.78 Å. There are two inequivalent In sites. In the first In site, In is bonded in a body-centered cubic geometry to eight Pd atoms. In the second In site, In is bonded in a body-centered cubic geometry to eight Pd atoms. Sb is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight Pd atoms.
DOI: 10.17188/1717348
title: Materials Data on Li4VP2O9 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: 10.17188/1717349
title: Materials Data on Rb2TlAgBr6 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: 10.17188/1717350
title: Materials Data on Ca4Ir by Materials Project

description: Ca4Ir is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Ca4Ir clusters. Ca is bonded in a single-bond geometry to one Ir atom. The Ca–Ir bond length is 2.61 Å. Ir is bonded in a tetrahedral geometry to four equivalent Ca atoms.
DOI: 10.17188/1717351
title: Materials Data on MgBi2 by Materials Project

description: Bi2Mg crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Bi2Mg sheets oriented in the (0, 1, 0) direction. Mg is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Mg–Bi bond distances ranging from 3.16–3.32 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 10-coordinate geometry to two equivalent Mg atoms. In the second Bi site, Bi is bonded in a 10-coordinate geometry to four equivalent Mg atoms.
DOI: 10.17188/1717353
title: Materials Data on USbRu by Materials Project

description: URuSb crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. U is bonded in a 11-coordinate geometry to five Ru and six equivalent Sb atoms. There are four shorter (2.99 Å) and one longer (3.06 Å) U–Ru bond lengths. There are two shorter (3.15 Å) and four longer (3.34 Å) U–Sb bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to three equivalent U and six equivalent Sb atoms. All Ru–Sb bond lengths are 2.76 Å. In the second Ru site, Ru is bonded in a 9-coordinate geometry to six equivalent U and three equivalent Sb atoms. All Ru–Sb bond lengths are 2.79 Å. Sb is bonded in a 10-coordinate geometry to six equivalent U and four Ru atoms.
DOI: 10.17188/1717354
title: Materials Data on Ca(NO5)2 by Materials Project

description: Ca(NO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Ca(NO5)2 ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.88 Å. There are two inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.22–1.31 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Ca and one N atom. In the second O site, O is bonded in a water-like geometry to one Ca and one O atom. The O–O bond length is 1.33 Å. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the fourth O site, O is bonded in a water-like geometry to one Ca and one N atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.28 Å. In the sixth O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one N atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the eighth O site, O is bonded in a single-bond geometry to one N atom. In the ninth O site, O is bonded in a distorted L-shaped geometry to one Ca and one N atom. In the tenth O site, O is bonded in a single-bond geometry to one N atom.
DOI: 10.17188/1717355
title: Materials Data on Cu5H8(ClO5)2 by Materials Project

description: Cu5H4(O4Cl)2(H2O)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one Cu5H4(O4Cl)2 framework. In the Cu5H4(O4Cl)2 framework, there are four inequivalent Cu+2.80+ sites. In the first Cu+2.80+ site, Cu+2.80+ is bonded in a distorted square co-planar geometry to four O2- and one Cl1- atom. There is two shorter (1.82 Å) and two longer (1.93 Å) Cu–O bond length. The Cu–Cl bond length is 2.71 Å. In the second Cu+2.80+ site, Cu+2.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.22 Å. In the third Cu+2.80+ site, Cu+2.80+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.94 Å) and two longer (1.98 Å) Cu–O bond length. Both Cu–Cl bond lengths are 2.80 Å. In the fourth Cu+2.80+ site, Cu+2.80+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.92 Å) and two longer (1.93 Å) Cu–O bond length. Both Cu–Cl bond lengths are 2.83 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.01 Å. The H–Cl bond length is 1.95 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.01 Å. The H–Cl bond length is 1.93 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cu+2.80+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cu+2.80+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Cu+2.80+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Cu+2.80+ atoms. Cl1- is bonded in a 2-coordinate geometry to three Cu+2.80+ and two H1+ atoms.
DOI: 10.17188/1717356
title: Materials Data on Zr9W4O3 by Materials Project

description: Zr9W4O3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two equivalent W and two equivalent O atoms. Both Zr–W bond lengths are 2.95 Å. Both Zr–O bond lengths are 2.26 Å. In the second Zr site, Zr is bonded in a 2-coordinate geometry to four W and two equivalent O atoms. There are a spread of Zr–W bond distances ranging from 3.07–3.17 Å. Both Zr–O bond lengths are 2.36 Å. There are two inequivalent W sites. In the first W site, W is bonded in a 12-coordinate geometry to eight Zr and four W atoms. There are two shorter (2.72 Å) and two longer (2.88 Å) W–W bond lengths. In the second W site, W is bonded to six equivalent Zr and six equivalent W atoms to form WZr6W6 cuboctahedra that share edges with six equivalent OZr6 octahedra and faces with two equivalent WZr6W6 cuboctahedra. O is bonded to six Zr atoms to form OZr6 octahedra that share corners with six equivalent OZr6 octahedra and edges with two equivalent WZr6W6 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–43°.
DOI: 10.17188/1717357
title: Materials Data on ScVOs2 by Materials Project

description: ScVOs2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScVOs2 ribbons oriented in the (1, 0, 0) direction. Sc2+ is bonded in a linear geometry to two equivalent Os2- atoms. Both Sc–Os bond lengths are 2.43 Å. V2+ is bonded in a linear geometry to two equivalent Os2- atoms. Both V–Os bond lengths are 2.19 Å. Os2- is bonded in a linear geometry to one Sc2+ and one V2+ atom.
DOI: 10.17188/1717358
title: Materials Data on Ti3V2Sb(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
DOI: 10.17188/1717359
title: Materials Data on VPb2N3 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