cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1701520
title: Materials Data on MgZn2 by Materials Project

description: MgZn2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Zn atoms to form distorted MgZn8 cuboctahedra that share corners with six equivalent ZnMg4Zn8 cuboctahedra, corners with ten MgZn8 cuboctahedra, edges with three equivalent MgZn8 cuboctahedra, faces with three MgZn8 cuboctahedra, and faces with three equivalent ZnMg4Zn8 cuboctahedra. There are a spread of Mg–Zn bond distances ranging from 2.82–2.88 Å. In the second Mg site, Mg is bonded to eight Zn atoms to form distorted MgZn8 cuboctahedra that share corners with six equivalent ZnMg4Zn8 cuboctahedra, corners with ten MgZn8 cuboctahedra, edges with three equivalent MgZn8 cuboctahedra, faces with three MgZn8 cuboctahedra, and faces with three equivalent ZnMg4Zn8 cuboctahedra. There are a spread of Mg–Zn bond distances ranging from 2.77–2.93 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to three Mg and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.82–2.96 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to five Mg and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.78–3.04 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to four Mg and eight Zn atoms. There are two shorter (2.81 Å) and two longer (3.04 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded to four Mg and eight Zn atoms to form distorted ZnMg4Zn8 cuboctahedra that share corners with six equivalent ZnMg4Zn8 cuboctahedra, corners with twelve MgZn8 cuboctahedra, faces with two equivalent ZnMg4Zn8 cuboctahedra, and faces with six MgZn8 cuboctahedra. Both Zn–Zn bond lengths are 3.04 Å.
DOI: 10.17188/1701522
title: Materials Data on CsNd by Materials Project

description: CsNd is Copper-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first Cs site, Cs is bonded to six equivalent Cs and six equivalent Nd atoms to form CsCs6Nd6 cuboctahedra that share corners with twelve CsCs6Nd6 cuboctahedra, edges with twelve CsCs6Nd6 cuboctahedra, edges with twelve equivalent NdCs6Nd6 cuboctahedra, faces with six equivalent CsCs6Nd6 cuboctahedra, and faces with twelve equivalent NdCs6Nd6 cuboctahedra. All Cs–Cs bond lengths are 3.91 Å. All Cs–Nd bond lengths are 4.47 Å. In the second Cs site, Cs is bonded to six equivalent Cs and six Nd atoms to form CsCs6Nd6 cuboctahedra that share corners with five equivalent NdCs6Nd10 cuboctahedra, corners with twelve CsCs6Nd6 cuboctahedra, edges with ten NdCs6Nd6 cuboctahedra, edges with twelve CsCs6Nd6 cuboctahedra, faces with six equivalent CsCs6Nd6 cuboctahedra, and faces with fifteen NdCs6Nd6 cuboctahedra. All Cs–Cs bond lengths are 3.91 Å. All Cs–Nd bond lengths are 4.47 Å. In the third Cs site, Cs is bonded to six equivalent Cs and six Nd atoms to form CsCs6Nd6 cuboctahedra that share corners with five equivalent NdCs6Nd10 cuboctahedra, corners with twelve CsCs6Nd6 cuboctahedra, edges with ten NdCs6Nd6 cuboctahedra, edges with twelve CsCs6Nd6 cuboctahedra, faces with six equivalent CsCs6Nd6 cuboctahedra, and faces with fifteen NdCs6Nd6 cuboctahedra. All Cs–Cs bond lengths are 3.91 Å. All Cs–Nd bond lengths are 4.47 Å. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded to six Cs and six equivalent Nd atoms to form NdCs6Nd6 cuboctahedra that share corners with twelve NdCs6Nd6 cuboctahedra, edges with twelve CsCs6Nd6 cuboctahedra, edges with twelve NdCs6Nd6 cuboctahedra, faces with six equivalent NdCs6Nd6 cuboctahedra, and faces with twelve CsCs6Nd6 cuboctahedra. All Nd–Nd bond lengths are 3.91 Å. In the second Nd site, Nd is bonded to six Cs and ten equivalent Nd atoms to form NdCs6Nd10 cuboctahedra that share corners with ten CsCs6Nd6 cuboctahedra, corners with twelve NdCs6Nd6 cuboctahedra, edges with eight CsCs6Nd6 cuboctahedra, edges with sixteen NdCs6Nd6 cuboctahedra, faces with sixteen equivalent NdCs6Nd10 cuboctahedra, and faces with eighteen CsCs6Nd6 cuboctahedra. There are a spread of Nd–Nd bond distances ranging from 3.91–7.82 Å.
DOI: 10.17188/1701523
title: Materials Data on CsNa2Bi by Materials Project

description: CsNa2Bi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CsNa2Bi ribbons oriented in the (1, 0, 0) direction. Cs is bonded in a linear geometry to two equivalent Na atoms. Both Cs–Na bond lengths are 4.10 Å. Na is bonded in a linear geometry to one Cs and one Bi atom. The Na–Bi bond length is 3.07 Å. Bi is bonded in a linear geometry to two equivalent Na atoms.
DOI: 10.17188/1701524
title: Materials Data on Ga4SbS9N3O2 by Materials Project

description: Ga4SbN3S9O2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a 1-coordinate geometry to four S2- and one O2- atom. There are a spread of Ga–S bond distances ranging from 2.20–2.70 Å. The Ga–O bond length is 2.10 Å. In the second Ga3+ site, Ga3+ is bonded in a trigonal pyramidal geometry to three equivalent S2- and one O2- atom. All Ga–S bond lengths are 2.26 Å. The Ga–O bond length is 2.20 Å. Sb3+ is bonded in a 3-coordinate geometry to six S2- atoms. There are three shorter (2.49 Å) and three longer (3.18 Å) Sb–S bond lengths. N+2.33+ is bonded in a water-like geometry to one S2- and one O2- atom. The N–S bond length is 1.58 Å. The N–O bond length is 1.64 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Ga3+, one Sb3+, and one N+2.33+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to two Ga3+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to one Ga3+ and one Sb3+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal pyramidal geometry to four Ga3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent N+2.33+ atoms.
DOI: 10.17188/1701526
title: Materials Data on Co2Si3 by Materials Project

description: Co2Si3 is Magnesium tetraboride-like structured and crystallizes in the tetragonal P-4c2 space group. The structure is three-dimensional. there are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 6-coordinate geometry to eight Si+1.33- atoms. There are a spread of Co–Si bond distances ranging from 2.24–2.72 Å. In the second Co2+ site, Co2+ is bonded in a 6-coordinate geometry to six Si+1.33- atoms. There are four shorter (2.24 Å) and two longer (2.50 Å) Co–Si bond lengths. In the third Co2+ site, Co2+ is bonded in a 8-coordinate geometry to eight Si+1.33- atoms. There are four shorter (2.30 Å) and four longer (2.48 Å) Co–Si bond lengths. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 4-coordinate geometry to five Co2+ and one Si+1.33- atom. The Si–Si bond length is 2.61 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 2-coordinate geometry to five Co2+ and three Si+1.33- atoms. The Si–Si bond length is 2.63 Å.
DOI: 10.17188/1701527
title: Materials Data on LiSO4 by Materials Project

description: LiSO4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four equivalent SO4 tetrahedra. There is one shorter (1.96 Å) and three longer (1.97 Å) Li–O bond length. S is bonded to four O atoms to form SO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There is three shorter (1.48 Å) and one longer (1.50 Å) S–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Li and one S atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Li and one S atom.
DOI: 10.17188/1701528
title: Materials Data on LiMn2P2HO9 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: 10.17188/1701529
title: Materials Data on Mg(FeO2)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: 10.17188/1701530
title: Materials Data on Na2OsO8 by Materials Project

description: Na2OsO8 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 to four O atoms to form distorted NaO4 trigonal pyramids that share a cornercorner with one NaO5 trigonal bipyramid, corners with three equivalent OsO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.33–2.50 Å. In the second Na site, Na is bonded to five O atoms to form NaO5 trigonal bipyramids that share corners with three equivalent OsO5 trigonal bipyramids, a cornercorner with one NaO4 trigonal pyramid, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.34–2.79 Å. Os is bonded to five O atoms to form OsO5 trigonal bipyramids that share corners with three equivalent NaO5 trigonal bipyramids and corners with three equivalent NaO4 trigonal pyramids. There are a spread of Os–O bond distances ranging from 1.76–1.91 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two Na atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one Na and one Os atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Os atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to two Na and one Os atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Na and one Os atom. In the seventh O site, O is bonded in a single-bond geometry to one O atom. In the eighth O site, O is bonded in a single-bond geometry to one Os atom.
DOI: 10.17188/1701531
title: Materials Data on Fe3(PO4)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: 10.17188/1701534
title: Materials Data on V4O7F5 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: 10.17188/1701535
title: Materials Data on LiMn3(BO3)3 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: 10.17188/1701536
title: Materials Data on La4Sb2Pb by Materials Project

description: La4PbSb2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to two equivalent Pb and four equivalent Sb atoms. There are one shorter (3.28 Å) and one longer (3.52 Å) La–Pb bond lengths. There are a spread of La–Sb bond distances ranging from 3.25–3.52 Å. Pb is bonded to eight equivalent La atoms to form distorted PbLa8 hexagonal bipyramids that share corners with eight equivalent SbLa8 hexagonal bipyramids, edges with four equivalent PbLa8 hexagonal bipyramids, and faces with eight equivalent SbLa8 hexagonal bipyramids. Sb is bonded to eight equivalent La atoms to form distorted SbLa8 hexagonal bipyramids that share corners with four equivalent PbLa8 hexagonal bipyramids, corners with four equivalent SbLa8 hexagonal bipyramids, edges with four equivalent SbLa8 hexagonal bipyramids, faces with four equivalent PbLa8 hexagonal bipyramids, and faces with four equivalent SbLa8 hexagonal bipyramids.
DOI: 10.17188/1701537
title: Materials Data on LiMn2P2HO8 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: 10.17188/1701538
title: Materials Data on Ba(AsO3)2 by Materials Project

description: Ba(AsO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.90 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share edges with two equivalent AsO6 octahedra and an edgeedge with one AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.86–1.93 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form edge-sharing AsO4 tetrahedra. There is two shorter (1.68 Å) and two longer (1.80 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two equivalent As5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two As5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one As5+ atom.
DOI: 10.17188/1701540
title: Materials Data on CsCoN by Materials Project

description: CoNCs crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a distorted bent 120 degrees geometry to two equivalent N3- atoms. There are one shorter (3.13 Å) and one longer (3.14 Å) Cs–N bond lengths. Co2+ is bonded in a distorted T-shaped geometry to three equivalent N3- atoms. There is two shorter (1.80 Å) and one longer (1.92 Å) Co–N bond length. N3- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three equivalent Co2+ atoms.
DOI: 10.17188/1701541
title: Materials Data on BaGe(PO4)2 by Materials Project

description: BaGe(PO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.08 Å. Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is two shorter (1.86 Å) and four longer (1.91 Å) Ge–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent GeO6 octahedra. The corner-sharing octahedra tilt angles range from 35–45°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ge4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ge4+, and one P5+ atom.
DOI: 10.17188/1701542
title: Materials Data on UCoSi2 by Materials Project

description: UCoSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. U6+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of U–Si bond distances ranging from 2.99–3.06 Å. Co2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Co–Si bond distances ranging from 2.22–2.32 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent U6+, one Co2+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.35 Å. In the second Si4- site, Si4- is bonded in a 12-coordinate geometry to four equivalent U6+ and four equivalent Co2+ atoms.
DOI: 10.17188/1701543
title: Materials Data on ZrTiS6 by Materials Project

description: ZrTiS6 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one ZrTiS6 sheet oriented in the (0, 0, 1) direction. Zr4+ is bonded in a 8-coordinate geometry to eight S+1.33- atoms. There are a spread of Zr–S bond distances ranging from 2.59–2.74 Å. Ti4+ is bonded in a 8-coordinate geometry to eight S+1.33- atoms. There are a spread of Ti–S bond distances ranging from 2.51–2.72 Å. There are six inequivalent S+1.33- sites. In the first S+1.33- site, S+1.33- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and one S+1.33- atom. The S–S bond length is 2.07 Å. In the second S+1.33- site, S+1.33- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and one S+1.33- atom. The S–S bond length is 2.03 Å. In the third S+1.33- site, S+1.33- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and one S+1.33- atom. In the fourth S+1.33- site, S+1.33- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and one S+1.33- atom. In the fifth S+1.33- site, S+1.33- is bonded to two equivalent Zr4+ and two equivalent Ti4+ atoms to form a mixture of distorted corner and edge-sharing SZr2Ti2 trigonal pyramids. In the sixth S+1.33- site, S+1.33- is bonded to two equivalent Zr4+ and two equivalent Ti4+ atoms to form a mixture of distorted corner and edge-sharing SZr2Ti2 trigonal pyramids.
DOI: 10.17188/1701544
title: Materials Data on MgPaPt2 by Materials Project

description: MgPaPt2 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 Pt atoms. All Mg–Pt bond lengths are 2.95 Å. Pa is bonded in a body-centered cubic geometry to eight equivalent Pt atoms. All Pa–Pt bond lengths are 2.95 Å. Pt is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Pa atoms.
DOI: 10.17188/1701545
title: Materials Data on K2SrVB5O12 by Materials Project

description: K2SrVB5O12 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.59–3.30 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.57–3.21 Å. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.98 Å. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.68–1.89 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.52 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Sr2+, and one V5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one V5+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one Sr2+, and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Sr2+, and two B3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three K1+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Sr2+, and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Sr2+, and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two B3+ atoms.
DOI: 10.17188/1701546
title: Materials Data on K4V2O9 by Materials Project

description: K4V2O9 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded to seven O atoms to form KO7 pentagonal bipyramids that share corners with two equivalent VO4 tetrahedra, edges with two equivalent KO7 pentagonal bipyramids, and edges with two equivalent VO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.76–2.91 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.68–3.13 Å. In the third K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.78–3.14 Å. V is bonded to four O atoms to form VO4 tetrahedra that share a cornercorner with one KO7 pentagonal bipyramid, a cornercorner with one VO4 tetrahedra, and an edgeedge with one KO7 pentagonal bipyramid. There are a spread of V–O bond distances ranging from 1.70–1.84 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four K and one V atom. In the second O site, O is bonded in a distorted linear geometry to four K and two equivalent V atoms. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to four K atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to three K and one V atom.
DOI: 10.17188/1701547
title: Materials Data on La6Mn3O14 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: 10.17188/1701548
title: Materials Data on Er2CuAs3 by Materials Project

description: (ErAs)2CuAs crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one arsenic molecule, one copper molecule, and two erbium arsenide molecules.