cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1743374
title: Materials Data on BaNd(FeO3)2 by Materials Project

description: BaNd(FeO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba is bonded to twelve equivalent O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent NdO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. All Ba–O bond lengths are 2.80 Å. Nd is bonded to twelve equivalent O atoms to form NdO12 cuboctahedra that share corners with twelve equivalent NdO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. All Nd–O bond lengths are 2.80 Å. Fe is bonded to six equivalent O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 1.98 Å. O is bonded to two equivalent Ba, two equivalent Nd, and two equivalent Fe atoms to form a mixture of distorted edge, corner, and face-sharing OBa2Nd2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1743377
title: Materials Data on TiTe(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: 10.17188/1743378
title: Materials Data on Sm4MgNi by Materials Project

description: Sm4NiMg crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Sm atoms to form a mixture of face and corner-sharing MgSm9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.14 Å. There are a spread of Mg–Sm bond distances ranging from 3.35–3.58 Å. There are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Sm, and three equivalent Ni atoms. All Sm–Sm bond lengths are 3.57 Å. All Sm–Ni bond lengths are 2.85 Å. In the second Sm site, Sm is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Sm, and two equivalent Ni atoms. All Sm–Sm bond lengths are 3.69 Å. Both Sm–Ni bond lengths are 2.87 Å. In the third Sm site, Sm is bonded in a 4-coordinate geometry to two equivalent Mg, ten Sm, and two equivalent Ni atoms. All Sm–Sm bond lengths are 3.65 Å. Both Sm–Ni bond lengths are 3.57 Å. Ni is bonded in a 6-coordinate geometry to nine Sm atoms.
DOI: 10.17188/1743381
title: Materials Data on Pm3Mg by Materials Project

description: MgPm3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Pm atoms to form MgPm12 cuboctahedra that share corners with four equivalent MgPm12 cuboctahedra, corners with eight equivalent PmPm8Mg4 cuboctahedra, edges with eight equivalent MgPm12 cuboctahedra, edges with sixteen equivalent PmPm8Mg4 cuboctahedra, faces with four equivalent MgPm12 cuboctahedra, and faces with fourteen PmPm8Mg4 cuboctahedra. All Mg–Pm bond lengths are 3.54 Å. There are two inequivalent Pm sites. In the first Pm site, Pm is bonded to four equivalent Mg and eight equivalent Pm atoms to form PmPm8Mg4 cuboctahedra that share corners with four equivalent PmPm8Mg4 cuboctahedra, corners with eight equivalent MgPm12 cuboctahedra, edges with twenty-four PmPm8Mg4 cuboctahedra, faces with six equivalent MgPm12 cuboctahedra, and faces with twelve PmPm8Mg4 cuboctahedra. All Pm–Pm bond lengths are 3.54 Å. In the second Pm site, Pm is bonded to four equivalent Mg and eight Pm atoms to form PmPm8Mg4 cuboctahedra that share corners with twelve equivalent PmPm8Mg4 cuboctahedra, edges with eight equivalent MgPm12 cuboctahedra, edges with sixteen PmPm8Mg4 cuboctahedra, faces with four equivalent MgPm12 cuboctahedra, and faces with fourteen PmPm8Mg4 cuboctahedra. All Pm–Pm bond lengths are 3.54 Å.
DOI: 10.17188/1743382
title: Materials Data on Li8FeO6 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: 10.17188/1743384
title: Materials Data on MgTiCu2 by Materials Project

description: MgTiCu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgTiCu2 ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.60 Å. Ti is bonded in a linear geometry to two equivalent Cu atoms. Both Ti–Cu bond lengths are 2.52 Å. Cu is bonded in a linear geometry to one Mg and one Ti atom.
DOI: 10.17188/1743385
title: Materials Data on Li3Mn2(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: 10.17188/1743386
title: Materials Data on MnCoSi2 by Materials Project

description: MnCoSi2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Mn4+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Mn–Si bond distances ranging from 2.29–2.51 Å. Co4+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Co–Si bond distances ranging from 2.29–2.52 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 7-coordinate geometry to four equivalent Mn4+ and three equivalent Co4+ atoms. In the second Si4- site, Si4- is bonded in a 5-coordinate geometry to three equivalent Mn4+ and four equivalent Co4+ atoms.
DOI: 10.17188/1743387
title: Materials Data on HAuC4(N2O)2 by Materials Project

description: AuC4H(N2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Au1- is bonded in a square co-planar geometry to four C4+ atoms. All Au–C bond lengths are 2.01 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted single-bond geometry to one Au1- and one N3- atom. The C–N bond length is 1.17 Å. In the second C4+ site, C4+ is bonded in a distorted single-bond geometry to one Au1- and one N3- atom. The C–N bond length is 1.16 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to one C4+ and one O2- atom. The N–O bond length is 2.19 Å. In the second N3- site, N3- is bonded in a distorted linear geometry to one C4+ and one O2- atom. The N–O bond length is 2.25 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.24 Å. O2- is bonded in a single-bond geometry to two N3- and one H1+ atom.
DOI: 10.17188/1743388
title: Materials Data on CoN4Cl2O3 by Materials Project

description: CoNOCl(NO)2NCl crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two chloramine molecules, four nitroxyl molecules, and one CoNOCl cluster. In the CoNOCl cluster, Co4+ is bonded in a 3-coordinate geometry to one N1+ and two equivalent O2- atoms. The Co–N bond length is 1.69 Å. There is one shorter (1.74 Å) and one longer (1.86 Å) Co–O bond length. N1+ is bonded in a distorted bent 120 degrees geometry to one Co4+ and one Cl1- atom. The N–Cl bond length is 1.65 Å. O2- is bonded in a water-like geometry to two equivalent Co4+ atoms. Cl1- is bonded in a single-bond geometry to one N1+ atom.
DOI: 10.17188/1743390
title: Materials Data on K2PtO6 by Materials Project

description: K2PtO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine equivalent O atoms. There are a spread of K–O bond distances ranging from 2.65–2.94 Å. Pt is bonded in an octahedral geometry to six equivalent O atoms. All Pt–O bond lengths are 2.08 Å. O is bonded in a 1-coordinate geometry to three equivalent K, one Pt, and one O atom. The O–O bond length is 1.49 Å.
DOI: 10.17188/1743391
title: Materials Data on Cs2KCr(CN)6 by Materials Project

description: Cs2K(CN)6Cr crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two chromium molecules and one Cs2K(CN)6 framework. In the Cs2K(CN)6 framework, Cs1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Cs–N bond distances ranging from 3.26–3.58 Å. K1+ is bonded in an octahedral geometry to six N3- atoms. There are four shorter (2.89 Å) and two longer (2.93 Å) K–N bond lengths. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to one Cs1+, one K1+, and one C2+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one K1+, and one C2+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one K1+, and one C2+ atom.
DOI: 10.17188/1743392
title: Materials Data on Ag3SbO4 by Materials Project

description: Ag3SbO4 is Orthorhombic Perovskite-like structured and crystallizes in the tetragonal P4_122 space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.18 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.33 Å) and two longer (2.59 Å) Ag–O bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.49–2.71 Å. Sb5+ is bonded to six O2- atoms to form edge-sharing SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.00–2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ag1+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Ag1+ and one Sb5+ atom.
DOI: 10.17188/1743394
title: Materials Data on Lu10Mn13C18 by Materials Project

description: (Lu5(Mn2C3)3)2Mn crystallizes in the cubic I-43m space group. The structure is three-dimensional and consists of two manganese molecules and one Lu5(Mn2C3)3 framework. In the Lu5(Mn2C3)3 framework, there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight C+3.11- atoms. There are four shorter (2.41 Å) and four longer (2.57 Å) Lu–C bond lengths. In the second Lu3+ site, Lu3+ is bonded to six equivalent C+3.11- atoms to form distorted corner-sharing LuC6 pentagonal pyramids. There are three shorter (2.53 Å) and three longer (2.60 Å) Lu–C bond lengths. Mn2+ is bonded in a distorted trigonal non-coplanar geometry to three C+3.11- atoms. There is two shorter (1.86 Å) and one longer (2.04 Å) Mn–C bond length. There are two inequivalent C+3.11- sites. In the first C+3.11- site, C+3.11- is bonded to four Lu3+ and two equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing CLu4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 5–68°. In the second C+3.11- site, C+3.11- is bonded in a 7-coordinate geometry to four equivalent Lu3+, two equivalent Mn2+, and one C+3.11- atom. The C–C bond length is 1.38 Å.
DOI: 10.17188/1743395
title: Materials Data on Pr5Si3O13 by Materials Project

description: Pr5Si3O13 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Pr–O bond distances ranging from 2.48–2.89 Å. In the second Pr site, Pr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pr–O bond distances ranging from 2.31–2.73 Å. Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Pr and one Si atom. In the second O site, O is bonded in a trigonal planar geometry to three equivalent Pr atoms. In the third O site, O is bonded in a 1-coordinate geometry to three Pr and one Si atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three Pr and one Si atom.
DOI: 10.17188/1743397
title: Materials Data on Lu2MnCoO6 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: 10.17188/1743398
title: Materials Data on BaMg2N2 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: 10.17188/1743399
title: Materials Data on Gd2ZnPtO6 by Materials Project

description: Gd2PtZnO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.29–2.84 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with six equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are four shorter (2.05 Å) and two longer (2.06 Å) Pt–O bond lengths. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent PtO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are four shorter (2.11 Å) and two longer (2.13 Å) Zn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Gd3+, one Pt4+, and one Zn2+ atom to form distorted corner-sharing OGd2ZnPt trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Gd3+, one Pt4+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Gd3+, one Pt4+, and one Zn2+ atom.
DOI: 10.17188/1743400
title: Materials Data on Li4V2Ni3Sn3O16 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: 10.17188/1743401
title: Materials Data on V2P4PbO14 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: 10.17188/1743402
title: Materials Data on Ba2TlAg by Materials Project

description: Ba2AgTl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ba2AgTl ribbons oriented in the (1, 0, 0) direction. Ba is bonded in a linear geometry to one Ag and one Tl atom. The Ba–Ag bond length is 3.21 Å. The Ba–Tl bond length is 3.33 Å. Ag is bonded in a linear geometry to two equivalent Ba atoms. Tl is bonded in a linear geometry to two equivalent Ba atoms.
DOI: 10.17188/1743404
title: Materials Data on KV2AgO6 by Materials Project

description: KV2AgO6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.05 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent AgO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–57°. There are a spread of V–O bond distances ranging from 1.68–1.84 Å. Ag1+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with two equivalent AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.44–2.49 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one V5+, and two equivalent Ag1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one V5+, and one Ag1+ atom.
DOI: 10.17188/1743405
title: Materials Data on Cr(C4N3)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: 10.17188/1743406
title: Materials Data on K4Cu(IO10)2 by Materials Project

description: K4Cu(O10I)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.68–3.29 Å. In the second K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.78–3.14 Å. Cu is bonded in a square co-planar geometry to four O atoms. All Cu–O bond lengths are 1.84 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent K and one I atom. The O–I bond length is 1.82 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two K and one I atom. The O–I bond length is 1.81 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one K and one O atom. The O–O bond length is 1.24 Å. In the fourth O site, O is bonded in a distorted water-like geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.93 Å) O–O bond length. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent K and one O atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.26 Å. In the seventh O site, O is bonded in a bent 150 degrees geometry to one K and one O atom. In the eighth O site, O is bonded in a 3-coordinate geometry to two K and one I atom. The O–I bond length is 1.83 Å. In the ninth O site, O is bonded in a 4-coordinate geometry to two K, one Cu, and one I atom. The O–I bond length is 2.00 Å. In the tenth O site, O is bonded in a water-like geometry to one Cu and one I atom. The O–I bond length is 1.94 Å. I is bonded in a distorted trigonal bipyramidal geometry to five O atoms.
DOI: 10.17188/1743407
title: Materials Data on Ca3(Cd2Pt)4 by Materials Project

description: Ca3(PtCd2)4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a distorted single-bond geometry to five Pt and eight Cd atoms. There are one shorter (2.90 Å) and four longer (3.48 Å) Ca–Pt bond lengths. There are four shorter (3.26 Å) and four longer (3.29 Å) Ca–Cd bond lengths. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded to four equivalent Ca and eight Cd atoms to form distorted PtCa4Cd8 cuboctahedra that share corners with four equivalent PtCa4Cd8 cuboctahedra, edges with two equivalent PtCa6 octahedra, and faces with eight equivalent PtCa4Cd8 cuboctahedra. There are four shorter (2.80 Å) and four longer (3.02 Å) Pt–Cd bond lengths. In the second Pt site, Pt is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Pt–Cd bond lengths are 2.85 Å. In the third Pt site, Pt is bonded to six equivalent Ca atoms to form edge-sharing PtCa6 octahedra. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 3-coordinate geometry to three equivalent Ca and three equivalent Pt atoms. In the second Cd site, Cd is bonded in a 7-coordinate geometry to three equivalent Ca and four Pt atoms.
DOI: 10.17188/1743408
title: Materials Data on GdBC by Materials Project

description: GdBC crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of four GdBC sheets oriented in the (0, 1, 0) direction. Gd is bonded in a distorted square co-planar geometry to four equivalent C atoms. All Gd–C bond lengths are 2.46 Å. B is bonded in a single-bond geometry to one C atom. The B–C bond length is 1.50 Å. C is bonded to four equivalent Gd and one B atom to form a mixture of distorted corner and edge-sharing CGd4B square pyramids.
DOI: 10.17188/1743409
title: Materials Data on TlC by Materials Project

description: TlC is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tl3+ is bonded in a body-centered cubic geometry to eight equivalent C3- atoms. All Tl–C bond lengths are 2.80 Å. C3- is bonded in a body-centered cubic geometry to eight equivalent Tl3+ atoms.
DOI: 10.17188/1743410
title: Materials Data on Al2Bi7Ru(BrCl4)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: 10.17188/1743411
title: Materials Data on Na(SeO3)2 by Materials Project

description: Na(SeO3)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.90 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.65–2.49 Å. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.64–1.82 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Na and one Se atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Se atoms. In the third O site, O is bonded in a linear geometry to one Na and one Se atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Na and one Se atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two Se atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Na and one Se atom.
DOI: 10.17188/1743413
title: Materials Data on CaV(Si2O5)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