cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1699573
title: Materials Data on Ca9Fe(PO4)7 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: 10.17188/1699574
title: Materials Data on NaCO3 by Materials Project

description: NaCO3 is Calcite structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na is bonded to six equivalent O atoms to form corner-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles are 65°. All Na–O bond lengths are 2.44 Å. C is bonded in a trigonal planar geometry to three equivalent O atoms. All C–O bond lengths are 1.28 Å. O is bonded in a trigonal planar geometry to two equivalent Na and one C atom.
DOI: 10.17188/1699575
title: Materials Data on Lu3Ga10Ni by Materials Project

description: Lu3NiGa10 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to fourteen Ga atoms. There are a spread of Lu–Ga bond distances ranging from 2.99–3.57 Å. In the second Lu site, Lu is bonded in a 10-coordinate geometry to two equivalent Ni and twelve Ga atoms. Both Lu–Ni bond lengths are 3.17 Å. There are a spread of Lu–Ga bond distances ranging from 3.03–3.41 Å. In the third Lu site, Lu is bonded in a 11-coordinate geometry to two equivalent Ni and eleven Ga atoms. Both Lu–Ni bond lengths are 3.10 Å. There are a spread of Lu–Ga bond distances ranging from 2.98–3.52 Å. Ni is bonded in a 9-coordinate geometry to four Lu and five Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.35–2.41 Å. There are ten inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to three Lu, one Ni, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–2.95 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to four Lu, two equivalent Ni, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.67–3.02 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four Lu and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–2.93 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to four Lu and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–2.99 Å. In the fifth Ga site, Ga is bonded to four Lu and eight Ga atoms to form distorted face-sharing GaLu4Ga8 cuboctahedra. There are two shorter (2.93 Å) and two longer (2.95 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 1-coordinate geometry to four Lu, one Ni, and seven Ga atoms. The Ga–Ga bond length is 2.59 Å. In the seventh Ga site, Ga is bonded in a 12-coordinate geometry to two Lu and eight Ga atoms. There are one shorter (2.56 Å) and one longer (2.74 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 9-coordinate geometry to four Lu and five Ga atoms. The Ga–Ga bond length is 2.45 Å. In the ninth Ga site, Ga is bonded in a 1-coordinate geometry to four Lu, one Ni, and four Ga atoms. In the tenth Ga site, Ga is bonded in a 9-coordinate geometry to four Lu and five Ga atoms.
DOI: 10.17188/1699576
title: Materials Data on Tb2MnGa6 by Materials Project

description: Tb2MnGa6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tb is bonded to twelve equivalent Ga atoms to form TbGa12 cuboctahedra that share corners with twelve equivalent TbGa12 cuboctahedra, faces with six equivalent TbGa12 cuboctahedra, and faces with four equivalent MnGa6 octahedra. All Tb–Ga bond lengths are 3.12 Å. Mn is bonded to six equivalent Ga atoms to form MnGa6 octahedra that share faces with eight equivalent TbGa12 cuboctahedra. All Mn–Ga bond lengths are 2.47 Å. Ga is bonded in a 1-coordinate geometry to four equivalent Tb, one Mn, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.71 Å.
DOI: 10.17188/1699577
title: Materials Data on Mn2O3F 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: 10.17188/1699578
title: Materials Data on Cs2W3SeO12 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: 10.17188/1699579
title: Materials Data on LiMn2F7 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: 10.17188/1699581
title: Materials Data on Mn3Zn2AsO12 by Materials Project

description: Mn3Zn2AsO10O2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one Mn3Zn2AsO10 framework. In the Mn3Zn2AsO10 framework, there are three inequivalent Mn5+ sites. In the first Mn5+ site, Mn5+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO5 square pyramids, corners with two equivalent AsO4 tetrahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.21 Å. In the second Mn5+ site, Mn5+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with four MnO6 octahedra and edges with two equivalent ZnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.85–2.02 Å. In the third Mn5+ site, Mn5+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with two equivalent MnO6 octahedra, a cornercorner with one AsO4 tetrahedra, and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedral tilt angles are 65°. There are a spread of Mn–O bond distances ranging from 1.94–2.26 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share edges with two equivalent MnO6 octahedra and edges with two equivalent ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.00–2.12 Å. In the second Zn2+ site, Zn2+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.77 Å) and one longer (1.81 Å) Zn–O bond length. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent MnO6 octahedra, a cornercorner with one MnO5 square pyramid, and corners with two equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of As–O bond distances ranging from 1.65–1.84 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Mn5+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mn5+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Zn2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn5+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn5+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn5+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn5+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a water-like geometry to two equivalent As5+ atoms.
DOI: 10.17188/1699582
title: Materials Data on VPH5O7 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: 10.17188/1699583
title: Materials Data on Dy2ReB6 by Materials Project

description: Dy2ReB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 4-coordinate geometry to fourteen B2- atoms. There are a spread of Dy–B bond distances ranging from 2.75–2.83 Å. In the second Dy3+ site, Dy3+ is bonded to twelve B2- atoms to form a mixture of face and edge-sharing DyB12 cuboctahedra. There are a spread of Dy–B bond distances ranging from 2.60–2.63 Å. Re6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Re–B bond distances ranging from 2.36–2.41 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to six Dy3+ and three B2- atoms. There are a spread of B–B bond distances ranging from 1.85–1.98 Å. In the second B2- site, B2- is bonded in a 3-coordinate geometry to four equivalent Dy3+, two equivalent Re6+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.80–1.84 Å. In the third B2- site, B2- is bonded in a 9-coordinate geometry to four Dy3+, two equivalent Re6+, and three B2- atoms. The B–B bond length is 1.82 Å. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to four Dy3+, two equivalent Re6+, and three B2- atoms. There is one shorter (1.74 Å) and one longer (1.86 Å) B–B bond length. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four Dy3+, two equivalent Re6+, and three B2- atoms. The B–B bond length is 1.80 Å. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to four Dy3+, two equivalent Re6+, and three B2- atoms.
DOI: 10.17188/1699584
title: Materials Data on Au3N3(Cl6O)2 by Materials Project

description: (AuCl4)4(AuN2(OCl2)2)2N2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four ammonia molecules, eight AuCl4 clusters, and four AuN2(OCl2)2 clusters. In each AuCl4 cluster, Au3+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Au–Cl bond distances ranging from 2.30–2.34 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Au3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Au3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Au3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Au3+ atom. In each AuN2(OCl2)2 cluster, Au3+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. All Au–Cl bond lengths are 2.31 Å. N+2.33+ is bonded in a distorted single-bond geometry to one O2- and one Cl1- atom. The N–O bond length is 1.13 Å. The N–Cl bond length is 2.48 Å. O2- is bonded in a single-bond geometry to one N+2.33+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Au3+ and one N+2.33+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Au3+ atom.
DOI: 10.17188/1699586
title: Materials Data on La6TlCo13 by Materials Project

description: La6Co13Tl crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 4-coordinate geometry to twelve Co and one Tl atom. There are a spread of La–Co bond distances ranging from 2.93–3.26 Å. The La–Tl bond length is 3.54 Å. In the second La site, La is bonded in a 6-coordinate geometry to four Co and two equivalent Tl atoms. There are a spread of La–Co bond distances ranging from 2.87–3.31 Å. Both La–Tl bond lengths are 3.47 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to three La and nine Co atoms to form distorted CoLa3Co9 cuboctahedra that share corners with twelve CoLa5Co7 cuboctahedra, edges with four equivalent CoLa2Co10 cuboctahedra, and faces with twenty CoLa3Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.57 Å. In the second Co site, Co is bonded to five La and seven Co atoms to form a mixture of distorted face and corner-sharing CoLa5Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.42–2.59 Å. In the third Co site, Co is bonded to twelve Co atoms to form CoCo12 cuboctahedra that share corners with eight CoLa5Co7 cuboctahedra and faces with twenty CoLa3Co9 cuboctahedra. All Co–Co bond lengths are 2.37 Å. In the fourth Co site, Co is bonded to two equivalent La and ten Co atoms to form CoLa2Co10 cuboctahedra that share corners with eight CoLa5Co7 cuboctahedra, edges with four equivalent CoLa3Co9 cuboctahedra, and faces with twenty-three CoLa3Co9 cuboctahedra. There are one shorter (2.53 Å) and two longer (2.55 Å) Co–Co bond lengths. Tl is bonded in a distorted q6 geometry to ten La atoms.
DOI: 10.17188/1699587
title: Materials Data on Tb2Si3 by Materials Project

description: Tb2Si3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tb is bonded in a 9-coordinate geometry to nine Si atoms. There are three shorter (3.02 Å) and six longer (3.07 Å) Tb–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Si atoms. All Si–Si bond lengths are 2.30 Å. In the second Si site, Si is bonded to six equivalent Tb atoms to form distorted edge-sharing SiTb6 pentagonal pyramids. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Si atoms.
DOI: 10.17188/1699589
title: Materials Data on Na2GeO9 by Materials Project

description: Na2GeO9 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.83 Å. In the second Na site, Na is bonded to five O atoms to form distorted NaO5 trigonal bipyramids that share corners with two equivalent NaO5 trigonal bipyramids, corners with three equivalent GeO5 trigonal bipyramids, an edgeedge with one GeO5 trigonal bipyramid, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.34–2.60 Å. Ge is bonded to five O atoms to form distorted GeO5 trigonal bipyramids that share corners with three equivalent NaO5 trigonal bipyramids and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.71–2.16 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Na and one Ge atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ge, and one O atom. The O–O bond length is 1.40 Å. In the third O site, O is bonded to three equivalent Na and one Ge atom to form a mixture of distorted edge and corner-sharing ONa3Ge trigonal pyramids. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ge, and one O atom. The O–O bond length is 1.35 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.34 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the seventh O site, O is bonded in a water-like geometry to one Na and one O atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one O atom. In the ninth O site, O is bonded in a distorted T-shaped geometry to one Na, one Ge, and one O atom.
DOI: 10.17188/1699590
title: Materials Data on MgScZn2 by Materials Project

description: MgScZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Mg–Zn bond lengths are 2.86 Å. Sc is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Sc–Zn bond lengths are 2.86 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Sc atoms.
DOI: 10.17188/1699591
title: Materials Data on Bi17W3O34 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: 10.17188/1699592
title: Materials Data on Li8Mn7V(PO4)12 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: 10.17188/1699593
title: Materials Data on Rb2TeMo2(PO7)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: 10.17188/1699595
title: Materials Data on Li2Co(SO4)2 by Materials Project

description: Li2Co(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one CoO6 octahedra, corners with three equivalent SO4 tetrahedra, an edgeedge with one CoO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Li–O bond distances ranging from 1.92–2.21 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent LiO5 square pyramids, corners with six equivalent SO4 tetrahedra, and edges with two equivalent LiO5 square pyramids. There are a spread of Co–O bond distances ranging from 2.10–2.18 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent LiO5 square pyramids, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 37–53°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co2+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Co2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co2+, and one S6+ atom.
DOI: 10.17188/1699596
title: Materials Data on Pb by Materials Project

description: Pb crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. there are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 5-coordinate geometry to five Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.25–3.35 Å. In the second Pb site, Pb is bonded in a 8-coordinate geometry to eight equivalent Pb atoms.
DOI: 10.17188/1699597
title: Materials Data on CaEuS2 by Materials Project

description: CaEuS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with six equivalent CaS6 octahedra, edges with four equivalent CaS6 octahedra, and edges with eight equivalent EuS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.91 Å) and two longer (2.92 Å) Ca–S bond lengths. Eu2+ is bonded to six S2- atoms to form EuS6 octahedra that share corners with six equivalent EuS6 octahedra, edges with four equivalent EuS6 octahedra, and edges with eight equivalent CaS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.91 Å) and two longer (2.92 Å) Eu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ca2+ and four equivalent Eu2+ atoms to form a mixture of corner and edge-sharing SCa2Eu4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent Ca2+ and two equivalent Eu2+ atoms to form SCa4Eu2 octahedra that share corners with six equivalent SCa4Eu2 octahedra and edges with twelve SCa2Eu4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1699598
title: Materials Data on Sr2GaHg by Materials Project

description: Sr2HgGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Ga atoms. All Sr–Hg bond lengths are 3.42 Å. All Sr–Ga bond lengths are 3.42 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Sr atoms. Ga is bonded in a body-centered cubic geometry to eight equivalent Sr atoms.
DOI: 10.17188/1699599
title: Materials Data on ZnCdAg2 by Materials Project

description: Ag2CdZn crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 8-coordinate geometry to two equivalent Ag and two equivalent Zn atoms. Both Ag–Ag bond lengths are 2.85 Å. Both Ag–Zn bond lengths are 2.68 Å. In the second Ag site, Ag is bonded in a 10-coordinate geometry to eight Ag and two equivalent Cd atoms. There are four shorter (2.96 Å) and two longer (3.07 Å) Ag–Ag bond lengths. Both Ag–Cd bond lengths are 2.97 Å. Cd is bonded in a 10-coordinate geometry to two equivalent Ag, six equivalent Cd, and two equivalent Zn atoms. There are four shorter (2.96 Å) and two longer (3.07 Å) Cd–Cd bond lengths. Both Cd–Zn bond lengths are 2.87 Å. Zn is bonded in a 8-coordinate geometry to two equivalent Ag and two equivalent Cd atoms.
DOI: 10.17188/1699600
title: Materials Data on Be(B6C)2 by Materials Project

description: Be(B3C)2(B)6 crystallizes in the trigonal R-3m space group. The structure is zero-dimensional and consists of eighteen boron molecules and three Be(B3C)2 clusters. In each Be(B3C)2 cluster, Be2+ is bonded in a linear geometry to two equivalent C4- atoms. Both Be–C bond lengths are 1.67 Å. B+0.50+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.56 Å. C4- is bonded to one Be2+ and three equivalent B+0.50+ atoms to form corner-sharing CBeB3 trigonal pyramids.
DOI: 10.17188/1699601
title: Materials Data on Ca8Mn7CrO22 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