cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1728848
title: Materials Data on RbMgCoF6 by Materials Project

description: RbMgCoF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Rb1+ is bonded to six F1- atoms to form RbF6 octahedra that share corners with six equivalent MgF6 octahedra and corners with six equivalent CoF6 octahedra. The corner-sharing octahedra tilt angles range from 68–69°. There are a spread of Rb–F bond distances ranging from 3.10–3.28 Å. Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with two equivalent MgF6 octahedra, corners with four equivalent CoF6 octahedra, and corners with six equivalent RbF6 octahedra. The corner-sharing octahedra tilt angles range from 43–69°. There is two shorter (1.96 Å) and four longer (2.03 Å) Mg–F bond length. Co3+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent CoF6 octahedra, corners with four equivalent MgF6 octahedra, and corners with six equivalent RbF6 octahedra. The corner-sharing octahedra tilt angles range from 42–69°. There is four shorter (1.92 Å) and two longer (1.97 Å) Co–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent Co3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent Mg2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+, one Mg2+, and one Co3+ atom.
DOI: 10.17188/1728849
title: Materials Data on Rb2InAsF6 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: 10.6073/pasta/f23b82d43fd645703bd0ea6cf4a69753
title: Jornada Basin LTER: Wireless meteorological station at NPP M-RABB site: Daily average soil volumetric water content data: 2013 - ongoing

description: Daily average of 30-minute Volumetric Water Content at NPP M-RABB 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 M-RABB 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: 10.17188/1728850
title: Materials Data on CsAlSi5O12 by Materials Project

description: CsAlSi5O12 is Low Tridymite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Cs1+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.73 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.76 Å. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cs1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cs1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Si4+ atoms.
DOI: 10.17188/1728851
title: Materials Data on Mn(PO5)2 by Materials Project

description: Mn(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Mn(PO5)2 sheet oriented in the (-1, 0, 2) direction. Mn is bonded to six O atoms to form MnO6 octahedra that share corners with four equivalent PO4 tetrahedra. There is two shorter (1.91 Å) and four longer (1.92 Å) Mn–O bond length. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Mn and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one Mn atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Mn and one P atom.
DOI: 10.17188/1728852
title: Materials Data on CdH8C4(BrN4)2 by Materials Project

description: CdC4H8(N4Br)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two CdC4H8(N4Br)2 ribbons oriented in the (1, 0, 0) direction. Cd2+ is bonded to two equivalent N3- and four equivalent Br1- atoms to form edge-sharing CdBr4N2 octahedra. Both Cd–N bond lengths are 2.33 Å. There are two shorter (2.85 Å) and two longer (2.90 Å) Cd–Br bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one C4+ atom. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. Br1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms.
DOI: 10.17188/1728853
title: Materials Data on AuC2 by Materials Project

description: AuC2 crystallizes in the hexagonal P6/mmm space group. The structure is one-dimensional and consists of one AuC2 ribbon oriented in the (0, 0, 1) direction. Au1- is bonded in a linear geometry to two equivalent C+0.50+ atoms. Both Au–C bond lengths are 1.95 Å. C+0.50+ is bonded in a linear geometry to one Au1- and one C+0.50+ atom. The C–C bond length is 1.27 Å.
DOI: 10.17188/1728854
title: Materials Data on Zn2AsO6 by Materials Project

description: (Zn2AsO5)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one Zn2AsO5 framework. In the Zn2AsO5 framework, there are four inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with three equivalent ZnO4 tetrahedra, corners with four AsO4 tetrahedra, and an edgeedge with one ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.02–2.28 Å. In the second Zn site, Zn is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Zn–O bond distances ranging from 1.90–2.07 Å. In the third Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with two equivalent AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–69°. There are a spread of Zn–O bond distances ranging from 1.91–2.03 Å. In the fourth Zn site, Zn is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of Zn–O bond distances ranging from 1.84–1.97 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 a cornercorner with one ZnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Zn and one As atom. In the second O site, O is bonded in a bent 120 degrees geometry to two Zn atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one Zn and one As atom. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to two Zn and one As atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Zn and one As atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to three Zn atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Zn and one As atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Zn and one As atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Zn and one As atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one As atom.
DOI: 10.17188/1728855
title: Materials Data on Nd2Be2GeO7 by Materials Project

description: Be2Nd2GeO7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with two equivalent GeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.58–1.74 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.66 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra. All Ge–O bond lengths are 1.77 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Be2+ and two equivalent Nd3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and three equivalent Nd3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+, two equivalent Nd3+, and one Ge4+ atom.
DOI: 10.17188/1728856
title: Materials Data on NbCr3(CuS4)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: 10.17188/1728858
title: Materials Data on Li3TiMn4O8 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: 10.17188/1728859
title: Materials Data on Fe2H6(SeO4)3 by Materials Project

description: Fe2H6(SeO4)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.01 Å) and three longer (2.07 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.98–2.12 Å. There are six 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 0.99 Å. In the third 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 fourth 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.75 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.75 Å. In the third Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.75 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+ and two H1+ atoms.
DOI: 10.17188/1728860
title: Materials Data on Ce3Ni13B2 by Materials Project

description: Ce3Ni13B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent B atoms. All Ce–Ni bond lengths are 2.86 Å. All Ce–B bond lengths are 2.84 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Ce–Ni bond distances ranging from 2.85–3.29 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Ce and eight Ni atoms to form a mixture of corner, edge, and face-sharing NiCe4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.46 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ce and nine Ni atoms. There are three shorter (2.48 Å) and three longer (2.84 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a distorted L-shaped geometry to four Ce, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.04 Å. B is bonded in a 6-coordinate geometry to three equivalent Ce and six equivalent Ni atoms.
DOI: 10.17188/1728861
title: Materials Data on KTl2GaF6 by Materials Project

description: KTl2GaF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent GaF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.55 Å. Tl1+ is bonded to twelve equivalent F1- atoms to form TlF12 cuboctahedra that share corners with twelve equivalent TlF12 cuboctahedra, faces with six equivalent TlF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent GaF6 octahedra. All Tl–F bond lengths are 3.18 Å. Ga3+ is bonded to six equivalent F1- atoms to form GaF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–F bond lengths are 1.93 Å. F1- is bonded in a distorted linear geometry to one K1+, four equivalent Tl1+, and one Ga3+ atom.
DOI: 10.17188/1728862
title: Materials Data on CaHoCd2 by Materials Project

description: CaHoCd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Ca–Cd bond lengths are 3.27 Å. Ho is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Ho–Cd bond lengths are 3.27 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Ho atoms.
DOI: 10.17188/1728864
title: Materials Data on CeO3 by Materials Project

description: CeO3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ce is bonded in a 9-coordinate geometry to nine equivalent O atoms. There are three shorter (2.35 Å) and six longer (2.38 Å) Ce–O bond lengths. O is bonded in a trigonal non-coplanar geometry to three equivalent Ce atoms.
DOI: 10.17188/1728865
title: Materials Data on Mg3Si9B36C by Materials Project

description: Mg3B36Si9C crystallizes in the trigonal R3m space group. The structure is three-dimensional and consists of six silicon molecules and one Mg3B36Si7C framework. In the Mg3B36Si7C framework, Mg2+ is bonded in a 8-coordinate geometry to eight B+0.83- atoms. There are a spread of Mg–B bond distances ranging from 2.72–2.83 Å. There are eight inequivalent B+0.83- sites. In the first B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to five B+0.83- and one Si+3.11+ atom. There are a spread of B–B bond distances ranging from 1.75–1.81 Å. The B–Si bond length is 2.04 Å. In the second B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to five B+0.83- and one Si+3.11+ atom. There is two shorter (1.75 Å) and two longer (1.82 Å) B–B bond length. The B–Si bond length is 1.95 Å. In the third B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to five B+0.83- and one Si+3.11+ atom. There are a spread of B–B bond distances ranging from 1.79–1.86 Å. The B–Si bond length is 2.05 Å. In the fourth B+0.83- site, B+0.83- is bonded in a single-bond geometry to five B+0.83- and one C4- atom. There is two shorter (1.80 Å) and two longer (1.81 Å) B–B bond length. The B–C bond length is 1.62 Å. In the fifth B+0.83- site, B+0.83- is bonded in a 7-coordinate geometry to one Mg2+ and six B+0.83- atoms. There are a spread of B–B bond distances ranging from 1.78–1.82 Å. In the sixth B+0.83- site, B+0.83- is bonded in a 7-coordinate geometry to one Mg2+ and six B+0.83- atoms. There are a spread of B–B bond distances ranging from 1.72–1.82 Å. In the seventh B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to one Mg2+, five B+0.83-, and one Si+3.11+ atom. The B–B bond length is 1.77 Å. The B–Si bond length is 2.06 Å. In the eighth B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to one Mg2+, five B+0.83-, and one Si+3.11+ atom. The B–Si bond length is 2.04 Å. There are three inequivalent Si+3.11+ sites. In the first Si+3.11+ site, Si+3.11+ is bonded in a trigonal non-coplanar geometry to three B+0.83- atoms. In the second Si+3.11+ site, Si+3.11+ is bonded in a trigonal non-coplanar geometry to three B+0.83- atoms. In the third Si+3.11+ site, Si+3.11+ is bonded in a distorted tetrahedral geometry to three equivalent B+0.83- and one C4- atom. The Si–C bond length is 1.84 Å. C4- is bonded in a tetrahedral geometry to three equivalent B+0.83- and one Si+3.11+ atom.
DOI: 10.17188/1728866
title: Materials Data on SrCuGe by Materials Project

description: SrCuGe is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sr is bonded to six equivalent Cu and six equivalent Ge atoms to form a mixture of face and edge-sharing SrCu6Ge6 cuboctahedra. All Sr–Cu bond lengths are 3.34 Å. All Sr–Ge bond lengths are 3.34 Å. Cu is bonded in a 3-coordinate geometry to six equivalent Sr and three equivalent Ge atoms. All Cu–Ge bond lengths are 2.44 Å. Ge is bonded in a 3-coordinate geometry to six equivalent Sr and three equivalent Cu atoms.
DOI: 10.17188/1728868
title: Materials Data on LaFe6(CoB)6 by Materials Project

description: LaFe6(CoB)6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to twelve equivalent Fe, six equivalent Co, and six equivalent B atoms. All La–Fe bond lengths are 3.27 Å. All La–Co bond lengths are 3.14 Å. All La–B bond lengths are 3.09 Å. Fe is bonded in a 4-coordinate geometry to two equivalent La and four equivalent B atoms. All Fe–B bond lengths are 2.06 Å. Co is bonded in a distorted T-shaped geometry to one La and three equivalent B atoms. There are one shorter (2.10 Å) and two longer (2.12 Å) Co–B bond lengths. B is bonded in a 7-coordinate geometry to one La, four equivalent Fe, and three equivalent Co atoms.