cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1674209
title: Materials Data on BaMn2P2O9 by Materials Project

description: BaMn2P2O9 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.24 Å. Mn3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.86–2.43 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Mn3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Mn3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Mn3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Mn3+, and one P5+ atom.
DOI: 10.17188/1674210
title: Materials Data on Rb2InSbI6 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: 10.17188/1674211
title: Materials Data on NaLi2FeF6 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: 10.17188/1674212
title: Materials Data on K2PH4Se3O2 by Materials Project

description: K2PH4Se3O2 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two K2PH4Se3O2 sheets oriented in the (0, 1, 0) direction. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to two equivalent Se2- and two equivalent O2- atoms. Both K–Se bond lengths are 3.32 Å. Both K–O bond lengths are 2.78 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to two equivalent Se2- and two equivalent O2- atoms. Both K–Se bond lengths are 3.43 Å. Both K–O bond lengths are 2.82 Å. P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. All P–Se bond lengths are 2.21 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one P4+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+ and one P4+ atom. O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms.
DOI: 10.17188/1674214
title: Materials Data on Fe7(PO5)4 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: 10.17188/1674215
title: Materials Data on Na3Cu2(MoO4)3 by Materials Project

description: Na3Cu2(MoO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.61 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.68 Å. In the third Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.37 Å) and two longer (2.48 Å) Na–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There is two shorter (1.81 Å) and two longer (1.82 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 35–63°. There is one shorter (1.79 Å) and three longer (1.81 Å) Mo–O bond length. Cu+1.50+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.01–2.60 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two equivalent Cu+1.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mo6+, and one Cu+1.50+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mo6+, and one Cu+1.50+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Mo6+, and one Cu+1.50+ atom. In the sixth O2- site, O2- is bonded to two equivalent Na1+, one Mo6+, and one Cu+1.50+ atom to form a mixture of distorted edge and corner-sharing ONa2CuMo tetrahedra.
DOI: 10.17188/1674216
title: Materials Data on Y5Mg by Materials Project

description: MgY5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to ten Y atoms. There are a spread of Mg–Y bond distances ranging from 3.48–3.60 Å. There are five inequivalent Y sites. In the first Y site, Y is bonded to twelve Y atoms to form YY12 cuboctahedra that share corners with eighteen YY12 cuboctahedra, edges with ten YY8Mg4 cuboctahedra, and faces with eighteen YY12 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.49–3.63 Å. In the second Y site, Y is bonded to four equivalent Mg and eight Y atoms to form a mixture of edge, corner, and face-sharing YY8Mg4 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.52–3.59 Å. In the third Y site, Y is bonded to two equivalent Mg and ten Y atoms to form a mixture of edge, corner, and face-sharing YY10Mg2 cuboctahedra. There are four shorter (3.49 Å) and two longer (3.59 Å) Y–Y bond lengths. In the fourth Y site, Y is bonded to two equivalent Mg and ten Y atoms to form YY10Mg2 cuboctahedra that share corners with twelve YY10Mg2 cuboctahedra, edges with fifteen YY8Mg4 cuboctahedra, and faces with eighteen YY12 cuboctahedra. There are two shorter (3.59 Å) and two longer (3.60 Å) Y–Y bond lengths. In the fifth Y site, Y is bonded to two equivalent Mg and ten Y atoms to form YY10Mg2 cuboctahedra that share corners with twelve YY10Mg2 cuboctahedra, edges with fifteen YY12 cuboctahedra, and faces with eighteen YY12 cuboctahedra. Both Y–Y bond lengths are 3.59 Å.
DOI: 10.17188/1674217
title: Materials Data on Rb3EuCl6 by Materials Project

description: Rb3EuCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.58–3.95 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.29–3.74 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.35–3.77 Å. There are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Eu–Cl bond distances ranging from 2.70–2.76 Å. In the second Eu3+ site, Eu3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Eu–Cl bond distances ranging from 2.73–2.76 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Eu3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Eu3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Eu3+ atom. In the fourth Cl1- site, Cl1- is bonded to four Rb1+ and one Eu3+ atom to form distorted face-sharing ClRb4Eu square pyramids. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Eu3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Eu3+ atom.
DOI: 10.17188/1674218
title: Materials Data on Sr3In3N5 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: 10.17188/1674219
title: Materials Data on Mg6CrW by Materials Project

description: Mg6WCr crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent W, and two equivalent Cr atoms to form distorted MgMg8Cr2W2 cuboctahedra that share corners with four equivalent WMg10Cr2 cuboctahedra, corners with four equivalent CrMg10W2 cuboctahedra, corners with ten equivalent MgMg8Cr2W2 cuboctahedra, edges with two equivalent WMg10Cr2 cuboctahedra, edges with two equivalent CrMg10W2 cuboctahedra, edges with six MgMg8Cr2W2 cuboctahedra, faces with two equivalent WMg10Cr2 cuboctahedra, faces with two equivalent CrMg10W2 cuboctahedra, and faces with six MgMg8Cr2W2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.93–3.06 Å. There are one shorter (3.05 Å) and one longer (3.09 Å) Mg–W bond lengths. There are one shorter (3.04 Å) and one longer (3.10 Å) Mg–Cr bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent W, and two equivalent Cr atoms. There are a spread of Mg–Mg bond distances ranging from 2.85–3.23 Å. Both Mg–W bond lengths are 3.00 Å. Both Mg–Cr bond lengths are 3.02 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Cr atoms to form distorted MgMg10Cr2 cuboctahedra that share corners with six equivalent MgMg10Cr2 cuboctahedra, edges with four equivalent CrMg10W2 cuboctahedra, edges with eight equivalent MgMg8Cr2W2 cuboctahedra, faces with two equivalent CrMg10W2 cuboctahedra, faces with six MgMg8Cr2W2 cuboctahedra, and faces with six equivalent WMg10Cr2 cuboctahedra. Both Mg–Mg bond lengths are 2.93 Å. Both Mg–Cr bond lengths are 2.97 Å. In the fourth Mg site, Mg is bonded in a distorted bent 120 degrees geometry to ten Mg and two equivalent W atoms. Both Mg–W bond lengths are 2.94 Å. W is bonded to ten Mg and two equivalent Cr atoms to form WMg10Cr2 cuboctahedra that share corners with four equivalent CrMg10W2 cuboctahedra, corners with six equivalent WMg10Cr2 cuboctahedra, corners with eight equivalent MgMg8Cr2W2 cuboctahedra, edges with two equivalent CrMg10W2 cuboctahedra, edges with four equivalent MgMg8Cr2W2 cuboctahedra, faces with two equivalent WMg10Cr2 cuboctahedra, faces with two equivalent CrMg10W2 cuboctahedra, and faces with ten MgMg8Cr2W2 cuboctahedra. Both W–Cr bond lengths are 2.93 Å. Cr is bonded to ten Mg and two equivalent W atoms to form CrMg10W2 cuboctahedra that share corners with four equivalent WMg10Cr2 cuboctahedra, corners with six equivalent CrMg10W2 cuboctahedra, corners with eight equivalent MgMg8Cr2W2 cuboctahedra, edges with two equivalent WMg10Cr2 cuboctahedra, edges with eight MgMg8Cr2W2 cuboctahedra, faces with two equivalent WMg10Cr2 cuboctahedra, faces with two equivalent CrMg10W2 cuboctahedra, and faces with six MgMg8Cr2W2 cuboctahedra.
DOI: 10.17188/1674220
title: Materials Data on MgMn6O5F7 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: 10.17188/1674221
title: Materials Data on AlVF5 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: 10.17188/1674222
title: Materials Data on Zr4CN3 by Materials Project

description: Zr4CN3 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Zr+3.25+ sites. In the first Zr+3.25+ site, Zr+3.25+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing ZrN6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Zr–N bond lengths are 2.31 Å. In the second Zr+3.25+ site, Zr+3.25+ is bonded to three equivalent C4- and three equivalent N3- atoms to form a mixture of edge and corner-sharing ZrC3N3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Zr–C bond lengths are 2.32 Å. All Zr–N bond lengths are 2.36 Å. C4- is bonded to six equivalent Zr+3.25+ atoms to form CZr6 octahedra that share corners with six equivalent NZr6 octahedra, edges with six equivalent CZr6 octahedra, and edges with six equivalent NZr6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Zr+3.25+ atoms to form NZr6 octahedra that share corners with three equivalent CZr6 octahedra, corners with three equivalent NZr6 octahedra, edges with three equivalent CZr6 octahedra, and edges with nine NZr6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second N3- site, N3- is bonded to six equivalent Zr+3.25+ atoms to form a mixture of edge and corner-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1674223
title: Materials Data on K3CeCl6 by Materials Project

description: (K)2KCeCl6 is High-temperature superconductor-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional and consists of six potassium molecules and one KCeCl6 framework. In the KCeCl6 framework, K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent CeCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 2.99 Å. Ce3+ is bonded to six equivalent Cl1- atoms to form CeCl6 octahedra that share corners with six equivalent KCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–Cl bond lengths are 2.74 Å. Cl1- is bonded in a linear geometry to one K1+ and one Ce3+ atom.
DOI: 10.17188/1674224
title: Materials Data on ZrMnRh2 by Materials Project

description: ZrMnRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Zr–Rh bond lengths are 2.77 Å. Mn is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Mn–Rh bond lengths are 2.77 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Zr and four equivalent Mn atoms.
DOI: 10.17188/1674225
title: Materials Data on U2Ta3Ge4 by Materials Project

description: U2Ta3Ge4 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of U–Ge bond distances ranging from 2.74–2.94 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to six Ge atoms. There are a spread of Ta–Ge bond distances ranging from 2.63–3.17 Å. In the second Ta site, Ta is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Ta–Ge bond distances ranging from 2.71–2.96 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent U, six Ta, and one Ge atom. The Ge–Ge bond length is 2.64 Å. In the second Ge site, Ge is bonded in a 7-coordinate geometry to three equivalent U and four Ta atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent U, four Ta, and one Ge atom.
DOI: 10.17188/1674226
title: Materials Data on Li3MnPCO7 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: 10.17188/1674228
title: Materials Data on SrYb4Si5O17 by Materials Project

description: SrYb4(Si2O7)(Si3O10) crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.66 Å. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six O2- atoms to form distorted YbO6 pentagonal pyramids that share corners with six SiO4 tetrahedra, an edgeedge with one YbO6 octahedra, and edges with two equivalent YbO6 pentagonal pyramids. There are a spread of Yb–O bond distances ranging from 2.30–2.38 Å. In the second Yb3+ site, Yb3+ is bonded to six O2- atoms to form distorted YbO6 octahedra that share corners with six SiO4 tetrahedra, an edgeedge with one YbO6 octahedra, and an edgeedge with one YbO6 pentagonal pyramid. There are a spread of Yb–O bond distances ranging from 2.29–2.37 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent YbO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent YbO6 octahedra, corners with three equivalent YbO6 pentagonal pyramids, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent YbO6 octahedra, corners with three equivalent YbO6 pentagonal pyramids, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Yb3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Yb3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Yb3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two equivalent Yb3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two equivalent Yb3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Yb3+, and one Si4+ atom.
DOI: 10.17188/1674229
title: Materials Data on ZnS 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: 10.17188/1674231
title: Materials Data on LiZn2AgWO6 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: 10.17188/1674232
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is Low Tridymite-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are three shorter (2.71 Å) and one longer (2.72 Å) Ce–Se bond lengths. In the second Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.69–2.71 Å. In the third Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.70 Å) and two longer (2.71 Å) Ce–Se bond lengths. In the fourth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.70–2.72 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the third Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms. In the fifth Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms. In the sixth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the seventh Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms. In the eighth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the ninth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the tenth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms.
DOI: 10.17188/1674233
title: Materials Data on Sr(VN2)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