cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1699520
title: Materials Data on NpH28C12(N2O3)6 by Materials Project

description: Np(CO2)8(CN3H6)4(H2O)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of sixteen guanidinium molecules; eight water molecules; and two Np(CO2)8 ribbons oriented in the (0, 0, 1) direction. In each Np(CO2)8 ribbon, Np4+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Np–O bond distances ranging from 2.40–2.61 Å. There are four inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the third C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the fourth C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Np4+ and one C+3.33+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Np4+ and one C+3.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Np4+ and one C+3.33+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Np4+ and one C+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Np4+ and one C+3.33+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ atom.
DOI: 10.17188/1699521
title: Materials Data on Na2LiEuCl6 by Materials Project

description: (Na)2LiEuCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one LiEuCl6 framework. In the LiEuCl6 framework, Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent EuCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.51 Å. Eu3+ is bonded to six equivalent Cl1- atoms to form EuCl6 octahedra that share corners with six equivalent LiCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Eu–Cl bond lengths are 2.68 Å. Cl1- is bonded in a linear geometry to one Li1+ and one Eu3+ atom.
DOI: 10.17188/1699522
title: Materials Data on Na2LiMnPCO7 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: 10.17188/1699523
title: Materials Data on La5Cu4P4(ClO2)2 by Materials Project

description: La(CuP)4(La2O2Cl)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two La(CuP)4 sheets oriented in the (0, 0, 1) direction and two La2O2Cl sheets oriented in the (0, 0, 1) direction. In each La(CuP)4 sheet, La3+ is bonded to eight equivalent P3- atoms to form LaP8 hexagonal bipyramids that share corners with sixteen equivalent CuP4 tetrahedra, edges with four equivalent LaP8 hexagonal bipyramids, edges with eight equivalent CuP4 tetrahedra, and faces with four equivalent LaP8 hexagonal bipyramids. All La–P bond lengths are 3.09 Å. Cu+1.75+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with four equivalent LaP8 hexagonal bipyramids, corners with four equivalent CuP4 tetrahedra, edges with two equivalent LaP8 hexagonal bipyramids, and edges with four equivalent CuP4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.48 Å) Cu–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent La3+, four equivalent Cu+1.75+, and one P3- atom. The P–P bond length is 2.25 Å. In the second P3- site, P3- is bonded in a 4-coordinate geometry to four equivalent Cu+1.75+ atoms. In each La2O2Cl sheet, there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All La–O bond lengths are 2.38 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All La–O bond lengths are 2.38 Å. All La–Cl bond lengths are 3.19 Å. O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. Cl1- is bonded in a 5-coordinate geometry to five equivalent La3+ atoms.
DOI: 10.17188/1699525
title: Materials Data on LaP3H3WO9 by Materials Project

description: LaWP3H3O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.84 Å. W3+ is bonded to one H1- and four O2- atoms to form distorted WHO4 square pyramids that share corners with five PHO3 tetrahedra. The W–H bond length is 2.01 Å. There are a spread of W–O bond distances ranging from 2.09–2.14 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H1- and three O2- atoms to form distorted PHO3 tetrahedra that share a cornercorner with one WHO4 square pyramid. The P–H bond length is 1.40 Å. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to one H1- and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent WHO4 square pyramids. The P–H bond length is 1.47 Å. There are a spread of P–O bond distances ranging from 1.51–1.53 Å. In the third P5+ site, P5+ is bonded to one H1- and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent WHO4 square pyramids. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a single-bond geometry to one P5+ atom. In the second H1- site, H1- is bonded in a bent 120 degrees geometry to one W3+ and one P5+ atom. In the third H1- site, H1- is bonded in a single-bond geometry to one P5+ atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one La3+, one W3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one La3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one P5+ atom.
DOI: 10.17188/1699526
title: Materials Data on KNaCl2 by Materials Project

description: KNaCl2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent NaCl6 octahedra, edges with six equivalent KCl6 octahedra, and edges with six equivalent NaCl6 octahedra. The corner-sharing octahedral tilt angles are 6°. All K–Cl bond lengths are 3.13 Å. Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent KCl6 octahedra, edges with six equivalent KCl6 octahedra, and edges with six equivalent NaCl6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Na–Cl bond lengths are 2.91 Å. Cl1- is bonded to three equivalent K1+ and three equivalent Na1+ atoms to form a mixture of edge and corner-sharing ClK3Na3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1699527
title: Materials Data on SrMnP2O7 by Materials Project

description: SrMnP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.92 Å. Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.11–2.23 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 PO4 tetrahedra and corners with three equivalent MnO5 trigonal bipyramids. There is three shorter (1.54 Å) and one longer (1.63 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent MnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Mn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Mn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Mn2+, and one P5+ atom.
DOI: 10.17188/1699528
title: Materials Data on LiMn3P2(HO3)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: 10.17188/1699529
title: Materials Data on Zr(AsO5)2 by Materials Project

description: Zr(AsO4)2O2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of four water molecules and one Zr(AsO4)2 sheet oriented in the (0, 0, 1) direction. In the Zr(AsO4)2 sheet, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.04–2.24 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–38°. There is three shorter (1.70 Å) and one longer (1.71 Å) As–O bond length. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 30–43°. There is one shorter (1.69 Å) and three longer (1.74 Å) As–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Zr and one As atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Zr and one As atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Zr and one As atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Zr and one As atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Zr and one As atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one As atom. In the seventh O site, O is bonded in a single-bond geometry to one As atom. In the eighth O site, O is bonded in a single-bond geometry to one As atom.
DOI: 10.17188/1699530
title: Materials Data on Li2Fe(CO3)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: 10.17188/1699531
title: Materials Data on BaSn3S4 by Materials Project

description: BaSn3S4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ba2+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing BaS6 pentagonal pyramids. There are a spread of Ba–S bond distances ranging from 3.11–3.56 Å. There are three inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.71–3.03 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.53 Å) and two longer (2.69 Å) Sn–S bond lengths. In the third Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.57 Å) and two longer (2.72 Å) Sn–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ba2+ and three Sn2+ atoms to form distorted SBaSn3 tetrahedra that share corners with two equivalent SBa4Sn square pyramids, corners with four SBaSn3 tetrahedra, and edges with two equivalent SBa4Sn square pyramids. In the second S2- site, S2- is bonded to one Ba2+ and three Sn2+ atoms to form distorted SBaSn3 tetrahedra that share corners with four equivalent SBa4Sn square pyramids and corners with four SBaSn3 tetrahedra. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Sn2+ atoms. In the fourth S2- site, S2- is bonded to four equivalent Ba2+ and one Sn2+ atom to form SBa4Sn square pyramids that share corners with four equivalent SBa4Sn square pyramids, corners with six SBaSn3 tetrahedra, edges with four equivalent SBa4Sn square pyramids, and edges with two equivalent SBaSn3 tetrahedra.
DOI: 10.17188/1699532
title: Materials Data on LiCaP by Materials Project

description: LiCaP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four equivalent P3- atoms to form LiP4 tetrahedra that share corners with eight equivalent CaP5 square pyramids, corners with eight equivalent LiP4 tetrahedra, edges with six equivalent CaP5 square pyramids, and edges with two equivalent LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.57–2.74 Å. Ca2+ is bonded to five equivalent P3- atoms to form CaP5 square pyramids that share corners with eight equivalent CaP5 square pyramids, corners with eight equivalent LiP4 tetrahedra, edges with six equivalent CaP5 square pyramids, and edges with six equivalent LiP4 tetrahedra. There are a spread of Ca–P bond distances ranging from 2.93–3.01 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Li1+ and five equivalent Ca2+ atoms.
DOI: 10.17188/1699534
title: Materials Data on SrCdAs2O7 by Materials Project

description: SrCdAs2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.21 Å. Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with six AsO4 tetrahedra and an edgeedge with one CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.51 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent CdO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CdO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Cd2+, and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Sr2+ and one As5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Cd2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two equivalent Cd2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cd2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Cd2+, and one As5+ atom.
DOI: 10.17188/1699535
title: Materials Data on YCo5Si3 by Materials Project

description: YCo5Si3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Y3+ is bonded to six Si4- atoms to form distorted YSi6 pentagonal pyramids that share corners with six CoSi4 tetrahedra, edges with nine CoSi4 tetrahedra, and faces with two equivalent YSi6 pentagonal pyramids. There are a spread of Y–Si bond distances ranging from 2.90–2.95 Å. There are five inequivalent Co+1.80+ sites. In the first Co+1.80+ site, Co+1.80+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with two equivalent YSi6 pentagonal pyramids, corners with eight CoSi4 tetrahedra, edges with three equivalent YSi6 pentagonal pyramids, and edges with three CoSi4 tetrahedra. There are three shorter (2.32 Å) and one longer (2.34 Å) Co–Si bond lengths. In the second Co+1.80+ site, Co+1.80+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with two equivalent YSi6 pentagonal pyramids, corners with ten CoSi4 tetrahedra, edges with three equivalent YSi6 pentagonal pyramids, and edges with three CoSi4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.33 Å) Co–Si bond lengths. In the third Co+1.80+ site, Co+1.80+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Si4- atoms. There are one shorter (2.26 Å) and two longer (2.43 Å) Co–Si bond lengths. In the fourth Co+1.80+ site, Co+1.80+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Co–Si bond distances ranging from 2.25–2.39 Å. In the fifth Co+1.80+ site, Co+1.80+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with two equivalent YSi6 pentagonal pyramids, corners with ten CoSi4 tetrahedra, edges with three equivalent YSi6 pentagonal pyramids, and edges with two equivalent CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.26–2.33 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to two equivalent Y3+, six Co+1.80+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.62 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Y3+ and seven Co+1.80+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Y3+ and seven Co+1.80+ atoms.
DOI: 10.17188/1699536
title: Materials Data on Cr20(WC2)3 by Materials Project

description: Cr20(WC2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent W sites. In the first W site, W is bonded in a cuboctahedral geometry to twelve equivalent Cr atoms. All W–Cr bond lengths are 2.60 Å. In the second W site, W is bonded in a distorted tetrahedral geometry to four equivalent Cr atoms. All W–Cr bond lengths are 2.50 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to one W and three equivalent C atoms to form a mixture of distorted corner and edge-sharing CrWC3 tetrahedra. All Cr–C bond lengths are 2.10 Å. In the second Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one W and two equivalent C atoms. Both Cr–C bond lengths are 2.15 Å. C is bonded in a 8-coordinate geometry to eight Cr atoms.
DOI: 10.17188/1699537
title: Materials Data on V3CdO7 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: 10.17188/1699538
title: Materials Data on V(NF2)3 by Materials Project

description: (VF6)2(N2)3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of twelve ammonia molecules and four VF6 clusters. In each VF6 cluster, V5+ is bonded in an octahedral geometry to six equivalent F1- atoms. All V–F bond lengths are 1.82 Å. F1- is bonded in a single-bond geometry to one V5+ atom.
DOI: 10.17188/1699539
title: Materials Data on Rb2ErAgCl6 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: 10.17188/1699541
title: Materials Data on KRbAu2 by Materials Project

description: RbKAu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent Au1- atoms. All Rb–Au bond lengths are 3.56 Å. K1+ is bonded in a body-centered cubic geometry to eight equivalent Au1- atoms. All K–Au bond lengths are 3.56 Å. Au1- is bonded in a body-centered cubic geometry to four equivalent Rb1+ and four equivalent K1+ atoms.
DOI: 10.17188/1699542
title: Materials Data on LiCe2Pb by Materials Project

description: LiCe2Pb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Ce atoms. All Li–Ce bond lengths are 3.33 Å. Ce is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Pb atoms. All Ce–Pb bond lengths are 3.33 Å. Pb is bonded in a body-centered cubic geometry to eight equivalent Ce atoms.
DOI: 10.17188/1699543
title: Materials Data on FeH10S2(NO2)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: 10.17188/1699544
title: Materials Data on Nd2MnAs2O by Materials Project

description: Nd2MnAs2O crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Nd2MnAs2O ribbon oriented in the (0, 0, 1) direction. Nd3+ is bonded in a distorted single-bond geometry to one As3- and one O2- atom. The Nd–As bond length is 3.10 Å. The Nd–O bond length is 2.11 Å. Mn2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Mn–As bond lengths are 2.49 Å. As3- is bonded in a linear geometry to one Nd3+ and one Mn2+ atom. O2- is bonded in a linear geometry to two equivalent Nd3+ atoms.