cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1730186
title: Materials Data on Ba2PrGaS5 by Materials Project

description: Ba2PrGaS5 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.42–3.51 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.05–3.28 Å. Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.86–3.16 Å. Ga3+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.26 Å) and two longer (2.28 Å) Ga–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ba2+ and two equivalent Pr3+ atoms to form corner-sharing SBa4Pr2 octahedra. The corner-sharing octahedra tilt angles range from 0–41°. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three Ba2+, two equivalent Pr3+, and one Ga3+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+, one Pr3+, and one Ga3+ atom.
DOI: 10.17188/1730187
title: Materials Data on LiCrSiO4 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: 10.17188/1730188
title: Materials Data on CrTe by Materials Project

description: CrTe is Molybdenum Carbide MAX Phase-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cr2+ is bonded to six equivalent Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Cr–Te bond distances ranging from 2.84–2.87 Å. Te2- is bonded in a 6-coordinate geometry to six equivalent Cr2+ atoms.
DOI: 10.6073/pasta/3ed4e3936f184041484b8efd6a49bc0a
title: Jornada Basin LTER: Wireless meteorological station at NPP C-SAND site: Daily average soil volumetric water content data: 2013 - ongoing

description: Daily average of 30-minute Volumetric Water Content at NPP C-SAND met station. Collection of soil volumetric water content data at Jornada LTER NPP sites, New Mexico, supports the environmental monitoring objectives of the Jornada LTER monitoring program that look at plant-soil water dynamics. Volumetric water content, bulk electrical conductivity, soil temperature, and bulk dielectric permittivity are measured and calculated at an automated meteorological station installed at Jornada LTER NPP C-SAND site. The daily average at 3 soil depths is calculated from measurements made every 30 minutes at 10 cm, 20 cm, and 30 cm. This is an ONGOING dataset.
DOI: 10.17188/1730190
title: Materials Data on LiP3(WO6)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: 10.17188/1730191
title: Materials Data on MgCd2 by Materials Project

description: MgCd2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded to four equivalent Mg and eight Cd atoms to form distorted MgMg4Cd8 cuboctahedra that share corners with six equivalent MgMg4Cd8 cuboctahedra, corners with twelve CdMg3Cd9 cuboctahedra, edges with six equivalent MgMg4Cd8 cuboctahedra, edges with twelve CdMg3Cd9 cuboctahedra, faces with five equivalent MgMg4Cd8 cuboctahedra, and faces with fifteen CdMg3Cd9 cuboctahedra. There are two shorter (3.20 Å) and two longer (3.23 Å) Mg–Mg bond lengths. There are a spread of Mg–Cd bond distances ranging from 3.04–3.22 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to three equivalent Mg and nine Cd atoms to form distorted CdMg3Cd9 cuboctahedra that share corners with six equivalent MgMg4Cd8 cuboctahedra, corners with twelve CdMg3Cd9 cuboctahedra, edges with seven equivalent MgMg4Cd8 cuboctahedra, edges with eleven CdMg3Cd9 cuboctahedra, faces with seven equivalent MgMg4Cd8 cuboctahedra, and faces with thirteen CdMg3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.13–3.21 Å. In the second Cd site, Cd is bonded to five equivalent Mg and seven Cd atoms to form distorted CdMg5Cd7 cuboctahedra that share corners with six equivalent MgMg4Cd8 cuboctahedra, corners with twelve CdMg3Cd9 cuboctahedra, edges with five equivalent MgMg4Cd8 cuboctahedra, edges with thirteen CdMg3Cd9 cuboctahedra, faces with eight equivalent MgMg4Cd8 cuboctahedra, and faces with twelve CdMg3Cd9 cuboctahedra. There are one shorter (3.14 Å) and two longer (3.20 Å) Cd–Cd bond lengths.
DOI: 10.17188/1730192
title: Materials Data on LiV2OF5 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: 10.17188/1730193
title: Materials Data on MnCo3C by Materials Project

description: MnCo3C is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mn is bonded to twelve equivalent Co atoms to form MnCo12 cuboctahedra that share corners with twelve equivalent MnCo12 cuboctahedra, faces with six equivalent MnCo12 cuboctahedra, and faces with eight equivalent CCo6 octahedra. All Mn–Co bond lengths are 2.65 Å. Co is bonded in a linear geometry to four equivalent Mn and two equivalent C atoms. Both Co–C bond lengths are 1.88 Å. C is bonded to six equivalent Co atoms to form CCo6 octahedra that share corners with six equivalent CCo6 octahedra and faces with eight equivalent MnCo12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1730194
title: Materials Data on LiNbCrO4 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: 10.17188/1730195
title: Materials Data on KMo2(P2O7)2 by Materials Project

description: KMo2(P2O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.13 Å. There are two inequivalent Mo+3.50+ sites. In the first Mo+3.50+ site, Mo+3.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six PO4 tetrahedra. There are four shorter (2.14 Å) and two longer (2.17 Å) Mo–O bond lengths. In the second Mo+3.50+ site, Mo+3.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six PO4 tetrahedra. There are four shorter (2.03 Å) and two longer (2.12 Å) Mo–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–50°. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–46°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+3.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo+3.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo+3.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+3.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+3.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mo+3.50+, and one P5+ atom.
DOI: 10.17188/1730196
title: Materials Data on Rb2NiAs2 by Materials Project

description: Rb2NiAs2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six equivalent As2- atoms. There are four shorter (3.63 Å) and two longer (3.64 Å) Rb–As bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six equivalent As2- atoms. There are two shorter (3.50 Å) and four longer (3.81 Å) Rb–As bond lengths. Ni2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent As2- atoms. All Ni–As bond lengths are 2.38 Å. As2- is bonded in a 9-coordinate geometry to six Rb1+, two equivalent Ni2+, and one As2- atom. The As–As bond length is 2.45 Å.
DOI: 10.17188/1730197
title: Materials Data on Ba2Cu(C2O3)6 by Materials Project

description: (BaC3O4)2CuO4(CO)6 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of six formaldehyde molecules; one CuO4 cluster; and one BaC3O4 ribbon oriented in the (0, 1, 0) direction. In the CuO4 cluster, Cu2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.91 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one O2- atom. The O–O bond length is 1.40 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and one O2- atom. In the BaC3O4 ribbon, Ba2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.22–3.27 Å. There are three inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 0.80 Å. In the second C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.34 Å. In the third C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and one O2- atom. The O–O bond length is 1.56 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C+2.50+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and one C+2.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one C+2.50+ atom.
DOI: 10.17188/1730198
title: Materials Data on K2RbDyV2O8 by Materials Project

description: RbK2DyV2O8 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 DyO6 octahedra. There are six shorter (3.16 Å) and six longer (3.49 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 2.64–3.37 Å. Dy3+ is bonded to six equivalent O2- atoms to form DyO6 octahedra that share corners with six equivalent VO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Dy–O bond lengths are 2.26 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent DyO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 17°. There is one shorter (1.68 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 Dy3+, and one V5+ atom.
DOI: 10.17188/1730199
title: Materials Data on Mn3O5F 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: 10.17188/1730200
title: Materials Data on NiH6(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: 10.17188/1730202
title: Materials Data on LaAlO3 by Materials Project

description: LaAlO3 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two aluminum molecules and one LaO3 sheet oriented in the (0, 0, 1) direction. In the LaO3 sheet, La3+ is bonded in a hexagonal planar geometry to six O2- atoms. There are two shorter (2.37 Å) and four longer (2.38 Å) La–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent La3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent La3+ atoms.
DOI: 10.17188/1730203
title: Materials Data on SbSN2O4F3 by Materials Project

description: N2SbSO4F3 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of sixteen ammonia molecules and two SbSO4F3 sheets oriented in the (0, 0, 1) direction. In each SbSO4F3 sheet, Sb3+ is bonded to three O2- and three F1- atoms to form SbO3F3 octahedra that share corners with three equivalent SO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.06–2.09 Å. All Sb–F bond lengths are 1.88 Å. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent SbO3F3 octahedra. The corner-sharing octahedra tilt angles range from 31–46°. There are a spread of S–O bond distances ranging from 1.42–1.54 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one S2- atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3+ and one S2- atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb3+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1730204
title: Materials Data on Tl2InSn by Materials Project

description: Tl2InSn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Tl2InSn ribbons oriented in the (1, 0, 0) direction. Tl is bonded in a linear geometry to one In and one Sn atom. The Tl–In bond length is 2.93 Å. The Tl–Sn bond length is 2.75 Å. In is bonded in a linear geometry to two equivalent Tl atoms. Sn is bonded in a linear geometry to two equivalent Tl atoms.
DOI: 10.17188/1730205
title: Materials Data on Er3Ni19B10 by Materials Project

description: ErEr2Ni19B10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of two erbium molecules and one Er2Ni19B10 framework. In the Er2Ni19B10 framework, Er3+ is bonded in a 6-coordinate geometry to six B3- atoms. There are a spread of Er–B bond distances ranging from 2.76–2.90 Å. There are seven inequivalent Ni+1.11+ sites. In the first Ni+1.11+ site, Ni+1.11+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Ni–B bond lengths are 2.26 Å. In the second Ni+1.11+ site, Ni+1.11+ is bonded in a 4-coordinate geometry to four B3- atoms. There are two shorter (2.04 Å) and two longer (2.12 Å) Ni–B bond lengths. In the third Ni+1.11+ site, Ni+1.11+ is bonded in a distorted rectangular see-saw-like geometry to four B3- atoms. There are two shorter (2.09 Å) and two longer (2.30 Å) Ni–B bond lengths. In the fourth Ni+1.11+ site, Ni+1.11+ is bonded in a 4-coordinate geometry to four B3- atoms. There are two shorter (2.03 Å) and two longer (2.12 Å) Ni–B bond lengths. In the fifth Ni+1.11+ site, Ni+1.11+ is bonded to four B3- atoms to form a mixture of distorted edge, face, and corner-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.13–2.32 Å. In the sixth Ni+1.11+ site, Ni+1.11+ is bonded to four B3- atoms to form a mixture of edge, face, and corner-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.07–2.14 Å. In the seventh Ni+1.11+ site, Ni+1.11+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.06–2.16 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent Er3+, six Ni+1.11+, and one B3- atom. The B–B bond length is 2.00 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to one Er3+, seven Ni+1.11+, and one B3- atom. The B–B bond length is 1.80 Å. In the third B3- site, B3- is bonded in a 9-coordinate geometry to one Er3+ and eight Ni+1.11+ atoms.
DOI: 10.17188/1730206
title: Materials Data on Mn6C by Materials Project

description: Mn6C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded to twelve Mn atoms to form distorted MnMn12 cuboctahedra that share corners with six equivalent MnMn12 cuboctahedra, edges with six equivalent CMn6 octahedra, and faces with fourteen MnMn12 cuboctahedra. There are six shorter (2.29 Å) and six longer (2.65 Å) Mn–Mn bond lengths. In the second Mn site, Mn is bonded to twelve Mn atoms to form distorted MnMn12 cuboctahedra that share corners with nine MnMn12 cuboctahedra, corners with three equivalent CMn6 octahedra, faces with thirteen MnMn12 cuboctahedra, and faces with three equivalent CMn6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Mn–Mn bond distances ranging from 2.45–2.63 Å. In the third Mn site, Mn is bonded in a distorted bent 150 degrees geometry to six Mn and two equivalent C atoms. Both Mn–C bond lengths are 1.99 Å. C is bonded to six equivalent Mn atoms to form CMn6 octahedra that share corners with six equivalent MnMn12 cuboctahedra, corners with six equivalent CMn6 octahedra, edges with six equivalent MnMn12 cuboctahedra, and faces with six equivalent MnMn12 cuboctahedra. The corner-sharing octahedral tilt angles are 43°.
DOI: 10.17188/1730207
title: Materials Data on NaCoCSO7 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: 10.17188/1730208
title: Materials Data on Ho2TeO2 by Materials Project

description: Ho2TeO2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho3+ is bonded in a 4-coordinate geometry to four equivalent Te2- and four equivalent O2- atoms. All Ho–Te bond lengths are 3.44 Å. All Ho–O bond lengths are 2.24 Å. Te2- is bonded in a distorted body-centered cubic geometry to eight equivalent Ho3+ atoms. O2- is bonded to four equivalent Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra.
DOI: 10.17188/1730209
title: Materials Data on CaO 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: 10.17188/1730210
title: Materials Data on TaTiFe4 by Materials Project

description: TiTaFe4 is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ti is bonded in a 12-coordinate geometry to three equivalent Ti, one Ta, and twelve Fe atoms. All Ti–Ti bond lengths are 2.89 Å. The Ti–Ta bond length is 2.87 Å. All Ti–Fe bond lengths are 2.77 Å. Ta is bonded in a 12-coordinate geometry to one Ti, three equivalent Ta, and twelve Fe atoms. All Ta–Ta bond lengths are 2.94 Å. There are a spread of Ta–Fe bond distances ranging from 2.75–2.85 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Ta and six equivalent Fe atoms to form FeTa6Fe6 cuboctahedra that share corners with twelve equivalent FeTa3Ti3Fe6 cuboctahedra, edges with six equivalent FeTa6Fe6 cuboctahedra, and faces with twenty FeTi6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.41 Å. In the second Fe site, Fe is bonded to six equivalent Ti and six equivalent Fe atoms to form FeTi6Fe6 cuboctahedra that share corners with twelve equivalent FeTa3Ti3Fe6 cuboctahedra, edges with six equivalent FeTi6Fe6 cuboctahedra, and faces with twenty FeTa6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.39 Å. In the third Fe site, Fe is bonded to three equivalent Ti, three equivalent Ta, and six Fe atoms to form FeTa3Ti3Fe6 cuboctahedra that share corners with eighteen FeTa6Fe6 cuboctahedra, edges with six equivalent FeTa3Ti3Fe6 cuboctahedra, and faces with eighteen FeTa6Fe6 cuboctahedra. There are two shorter (2.31 Å) and two longer (2.41 Å) Fe–Fe bond lengths.
DOI: 10.17188/1730211
title: Materials Data on La4CdNi by Materials Project

description: La4NiCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 3-coordinate geometry to three equivalent Ni and three equivalent Cd atoms. All La–Ni bond lengths are 2.93 Å. All La–Cd bond lengths are 3.63 Å. In the second La site, La is bonded in a distorted bent 150 degrees geometry to two equivalent Ni and two equivalent Cd atoms. Both La–Ni bond lengths are 2.92 Å. Both La–Cd bond lengths are 3.65 Å. In the third La site, La is bonded in a 4-coordinate geometry to two equivalent Ni and two equivalent Cd atoms. Both La–Ni bond lengths are 3.64 Å. Both La–Cd bond lengths are 3.44 Å. Ni is bonded in a 6-coordinate geometry to nine La atoms. Cd is bonded to nine La and three equivalent Cd atoms to form a mixture of face and corner-sharing CdLa9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.19 Å.
DOI: 10.17188/1730212
title: Materials Data on Sr2YMn2AlO7 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