cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1749271
title: Materials Data on Li3V4(OF3)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: 10.17188/1749273
title: Materials Data on PrEuHg2 by Materials Project

description: EuPrHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Eu–Hg bond lengths are 3.37 Å. Pr is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Pr–Hg bond lengths are 3.37 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Eu and four equivalent Pr atoms.
DOI: 10.17188/1749275
title: Materials Data on Tb2MoO6 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: 10.17188/1749276
title: Materials Data on TaPd by Materials Project

description: PdTa crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to six equivalent Ta and six Pd atoms to form distorted TaTa6Pd6 cuboctahedra that share corners with twelve TaTa6Pd6 cuboctahedra, edges with twelve TaTa6Pd6 cuboctahedra, edges with twelve PdTa6Pd6 cuboctahedra, faces with six equivalent TaTa6Pd6 cuboctahedra, and faces with twelve PdTa6Pd6 cuboctahedra. All Ta–Ta bond lengths are 2.88 Å. All Ta–Pd bond lengths are 2.86 Å. In the second Ta site, Ta is bonded to ten equivalent Ta and six Pd atoms to form distorted TaTa10Pd6 cuboctahedra that share corners with ten PdTa6Pd6 cuboctahedra, corners with twelve TaTa6Pd6 cuboctahedra, edges with eight PdTa6Pd6 cuboctahedra, edges with sixteen TaTa6Pd6 cuboctahedra, faces with sixteen equivalent TaTa10Pd6 cuboctahedra, and faces with eighteen PdTa6Pd6 cuboctahedra. There are a spread of Ta–Ta bond distances ranging from 2.88–5.75 Å. All Ta–Pd bond lengths are 2.86 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded to six equivalent Ta and six equivalent Pd atoms to form distorted PdTa6Pd6 cuboctahedra that share corners with twelve PdTa6Pd6 cuboctahedra, edges with twelve equivalent TaTa6Pd6 cuboctahedra, edges with twelve PdTa6Pd6 cuboctahedra, faces with six equivalent PdTa6Pd6 cuboctahedra, and faces with twelve equivalent TaTa6Pd6 cuboctahedra. All Pd–Pd bond lengths are 2.88 Å. In the second Pd site, Pd is bonded to six Ta and six equivalent Pd atoms to form distorted PdTa6Pd6 cuboctahedra that share corners with five equivalent TaTa10Pd6 cuboctahedra, corners with twelve PdTa6Pd6 cuboctahedra, edges with ten TaTa6Pd6 cuboctahedra, edges with twelve PdTa6Pd6 cuboctahedra, faces with six equivalent PdTa6Pd6 cuboctahedra, and faces with fifteen TaTa6Pd6 cuboctahedra. All Pd–Ta bond lengths are 2.86 Å. All Pd–Pd bond lengths are 2.88 Å. In the third Pd site, Pd is bonded to six Ta and six equivalent Pd atoms to form distorted PdTa6Pd6 cuboctahedra that share corners with five equivalent TaTa10Pd6 cuboctahedra, corners with twelve PdTa6Pd6 cuboctahedra, edges with ten TaTa6Pd6 cuboctahedra, edges with twelve PdTa6Pd6 cuboctahedra, faces with six equivalent PdTa6Pd6 cuboctahedra, and faces with fifteen TaTa6Pd6 cuboctahedra. All Pd–Pd bond lengths are 2.88 Å.
DOI: 10.17188/1749278
title: Materials Data on Ni(HO)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: 10.17188/1749279
title: Materials Data on UN2O11 by Materials Project

description: UO4U(NO6)2(NO3)2 is Cyanogen Chloride-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nitric acid molecules, one U(NO6)2 cluster, and one UO4 cluster. In the U(NO6)2 cluster, U is bonded in a distorted linear geometry to eight O atoms. There are a spread of U–O bond distances ranging from 1.79–2.67 Å. N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a bent 120 degrees geometry to one U and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a distorted water-like geometry to one U and one N atom. In the fourth O site, O is bonded in a distorted L-shaped geometry to one U and one N atom. In the fifth O site, O is bonded in a single-bond geometry to one N atom. In the sixth O site, O is bonded in a single-bond geometry to one O atom. In the UO4 cluster, U is bonded in a square co-planar geometry to four equivalent O atoms. All U–O bond lengths are 1.84 Å. O is bonded in a single-bond geometry to one U atom.
DOI: 10.17188/1749280
title: Materials Data on ScRu2W 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: 10.17188/1749281
title: Materials Data on Pr2Si5Pt3 by Materials Project

description: Pr2Pt3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Pr3+ is bonded in a 1-coordinate geometry to seven Pt+0.67- and ten Si+0.80- atoms. There are a spread of Pr–Pt bond distances ranging from 3.18–3.45 Å. There are a spread of Pr–Si bond distances ranging from 3.07–3.31 Å. There are two inequivalent Pt+0.67- sites. In the first Pt+0.67- site, Pt+0.67- is bonded in a 6-coordinate geometry to four equivalent Pr3+ and six Si+0.80- atoms. There are four shorter (2.53 Å) and two longer (2.68 Å) Pt–Si bond lengths. In the second Pt+0.67- site, Pt+0.67- is bonded in a 5-coordinate geometry to five equivalent Pr3+ and five Si+0.80- atoms. There are a spread of Pt–Si bond distances ranging from 2.44–2.47 Å. There are three inequivalent Si+0.80- sites. In the first Si+0.80- site, Si+0.80- is bonded in a 8-coordinate geometry to four equivalent Pr3+ and four equivalent Pt+0.67- atoms. In the second Si+0.80- site, Si+0.80- is bonded in a 2-coordinate geometry to four equivalent Pr3+, three Pt+0.67-, and two equivalent Si+0.80- atoms. Both Si–Si bond lengths are 2.53 Å. In the third Si+0.80- site, Si+0.80- is bonded in a 9-coordinate geometry to four equivalent Pr3+, three Pt+0.67-, and two equivalent Si+0.80- atoms.
DOI: 10.17188/1749282
title: Materials Data on SrCa7Ti3Mn5O21 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: 10.17188/1749283
title: Materials Data on Rb2Zn3GeAs4 by Materials Project

description: Rb2Zn3GeAs4 is alpha bismuth trifluoride-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. There are a spread of Rb–As bond distances ranging from 3.63–3.71 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four equivalent As3- atoms to form ZnAs4 tetrahedra that share corners with four equivalent GeAs4 tetrahedra and edges with four ZnAs4 tetrahedra. All Zn–As bond lengths are 2.63 Å. In the second Zn2+ site, Zn2+ is bonded to four equivalent As3- atoms to form ZnAs4 tetrahedra that share corners with four equivalent ZnAs4 tetrahedra, edges with two equivalent ZnAs4 tetrahedra, and edges with two equivalent GeAs4 tetrahedra. All Zn–As bond lengths are 2.59 Å. In the third Zn2+ site, Zn2+ is bonded to four equivalent As3- atoms to form ZnAs4 tetrahedra that share corners with four equivalent ZnAs4 tetrahedra, edges with two equivalent ZnAs4 tetrahedra, and edges with two equivalent GeAs4 tetrahedra. All Zn–As bond lengths are 2.58 Å. Ge4+ is bonded to four equivalent As3- atoms to form GeAs4 tetrahedra that share corners with four equivalent ZnAs4 tetrahedra and edges with four ZnAs4 tetrahedra. All Ge–As bond lengths are 2.54 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Rb1+, three Zn2+, and one Ge4+ atom.
DOI: 10.17188/1749285
title: Materials Data on Li4Mn2V3O12 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: 10.17188/1749286
title: Materials Data on Li6Co5Ni3O16 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: 10.17188/1749287
title: Materials Data on Li3Er3(TeO6)2 by Materials Project

description: Li3Er3Te2O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Li–O bond lengths are 1.89 Å. Er3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.36 Å) and four longer (2.46 Å) Er–O bond lengths. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent LiO4 tetrahedra. All Te–O bond lengths are 1.95 Å. O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Er3+, and one Te6+ atom.
DOI: 10.17188/1749288
title: Materials Data on PAuS by Materials Project

description: AuPS crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of four AuPS sheets oriented in the (0, 0, 1) direction. Au5+ is bonded in a square co-planar geometry to two equivalent P3- and two equivalent S2- atoms. Both Au–P bond lengths are 2.40 Å. There are one shorter (2.46 Å) and one longer (2.48 Å) Au–S bond lengths. P3- is bonded in a trigonal non-coplanar geometry to two equivalent Au5+ and one S2- atom. The P–S bond length is 2.13 Å. S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Au5+ and one P3- atom.
DOI: 10.17188/1749291
title: Materials Data on Sr8Nd2Fe5(MoO6)5 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: 10.17188/1749292
title: Materials Data on YbAs3 by Materials Project

description: YbAs3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb3+ is bonded to twelve equivalent As1- atoms to form a mixture of corner and face-sharing YbAs12 cuboctahedra. All Yb–As bond lengths are 3.07 Å. As1- is bonded in a square co-planar geometry to four equivalent Yb3+ atoms.
DOI: 10.17188/1749293
title: Materials Data on Ho3Sb4Au3 by Materials Project

description: Ho3Au3Sb4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Ho3+ is bonded in a 12-coordinate geometry to four equivalent Au1- and eight equivalent Sb+1.50- atoms. All Ho–Au bond lengths are 3.04 Å. There are four shorter (3.36 Å) and four longer (3.51 Å) Ho–Sb bond lengths. Au1- is bonded in a 8-coordinate geometry to four equivalent Ho3+ and four equivalent Sb+1.50- atoms. All Au–Sb bond lengths are 2.80 Å. Sb+1.50- is bonded in a 3-coordinate geometry to six equivalent Ho3+ and three equivalent Au1- atoms.
DOI: 10.17188/1749294
title: Materials Data on Dy2Be2SiO7 by Materials Project

description: Be2Dy2SiO7 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 SiO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.57–1.71 Å. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.27–2.65 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra. All Si–O bond lengths are 1.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Be2+ and two equivalent Dy3+ atoms to form a mixture of distorted edge and corner-sharing ODy2Be2 tetrahedra. In the second O2- site, O2- is bonded to one Be2+ and three equivalent Dy3+ atoms to form a mixture of distorted edge and corner-sharing ODy3Be tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+, two equivalent Dy3+, and one Si4+ atom.
DOI: 10.17188/1749295
title: Materials Data on Dy3Bi by Materials Project

description: Dy3Bi is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy is bonded to eight equivalent Dy and four equivalent Bi atoms to form distorted DyDy8Bi4 cuboctahedra that share corners with twelve equivalent DyDy8Bi4 cuboctahedra, edges with eight equivalent BiDy12 cuboctahedra, edges with sixteen equivalent DyDy8Bi4 cuboctahedra, faces with four equivalent BiDy12 cuboctahedra, and faces with fourteen equivalent DyDy8Bi4 cuboctahedra. All Dy–Dy bond lengths are 3.44 Å. All Dy–Bi bond lengths are 3.44 Å. Bi is bonded to twelve equivalent Dy atoms to form BiDy12 cuboctahedra that share corners with twelve equivalent BiDy12 cuboctahedra, edges with twenty-four equivalent DyDy8Bi4 cuboctahedra, faces with six equivalent BiDy12 cuboctahedra, and faces with twelve equivalent DyDy8Bi4 cuboctahedra.
DOI: 10.17188/1749296
title: Materials Data on Ti4C3N by Materials Project

description: Ti4C3N is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ti+3.75+ sites. In the first Ti+3.75+ site, Ti+3.75+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing TiC6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.15 Å) and three longer (2.18 Å) Ti–C bond lengths. In the second Ti+3.75+ site, Ti+3.75+ is bonded to three equivalent C4- and three equivalent N3- atoms to form a mixture of edge and corner-sharing TiC3N3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Ti–C bond lengths are 2.13 Å. All Ti–N bond lengths are 2.17 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ti+3.75+ atoms to form CTi6 octahedra that share corners with three equivalent CTi6 octahedra, corners with three equivalent NTi6 octahedra, edges with three equivalent NTi6 octahedra, and edges with nine CTi6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the second C4- site, C4- is bonded to six equivalent Ti+3.75+ atoms to form a mixture of edge and corner-sharing CTi6 octahedra. The corner-sharing octahedral tilt angles are 1°. N3- is bonded to six equivalent Ti+3.75+ atoms to form NTi6 octahedra that share corners with six equivalent CTi6 octahedra, edges with six equivalent CTi6 octahedra, and edges with six equivalent NTi6 octahedra. The corner-sharing octahedral tilt angles are 2°.
DOI: 10.17188/1749297
title: Materials Data on DyNiGe2 by Materials Project

description: DyNiGe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to four equivalent Ni and ten Ge atoms. All Dy–Ni bond lengths are 3.17 Å. There are a spread of Dy–Ge bond distances ranging from 3.09–3.20 Å. Ni is bonded in a 5-coordinate geometry to four equivalent Dy and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.29–2.40 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Dy, one Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.49 Å. In the second Ge site, Ge is bonded in a 12-coordinate geometry to four equivalent Dy and four equivalent Ni atoms.
DOI: 10.17188/1749298
title: Materials Data on Sb4S7N2 by Materials Project

description: (Sb2S3)2SN2 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of eight SN2 clusters and four Sb2S3 ribbons oriented in the (0, 1, 0) direction. In each SN2 cluster, there are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.47 Å. In the second N3- site, N3- is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.47 Å. S2- is bonded in a linear geometry to two N3- atoms. In each Sb2S3 ribbon, there are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.47 Å) and one longer (2.49 Å) Sb–S bond lengths. In the second Sb5+ site, Sb5+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.46 Å) and two longer (2.48 Å) Sb–S bond lengths. In the third Sb5+ site, Sb5+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.46 Å) and two longer (2.49 Å) Sb–S bond lengths. In the fourth Sb5+ site, Sb5+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.46 Å) and one longer (2.55 Å) Sb–S bond lengths. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two Sb5+ atoms. There are one shorter (2.47 Å) and one longer (2.49 Å) S–Sb bond lengths. In the second S2- site, S2- is bonded in a distorted water-like geometry to two Sb5+ atoms. The S–Sb bond length is 2.48 Å. In the third S2- site, S2- is bonded in a water-like geometry to two Sb5+ atoms. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to two Sb5+ atoms. The S–Sb bond length is 2.49 Å. In the fifth S2- site, S2- is bonded in an L-shaped geometry to two Sb5+ atoms. In the sixth S2- site, S2- is bonded in an L-shaped geometry to two Sb5+ atoms. There are one shorter (2.49 Å) and one longer (2.55 Å) S–Sb bond lengths. In the seventh S2- site, S2- is bonded in a water-like geometry to two Sb5+ atoms. The S–Sb bond length is 2.48 Å. In the eighth S2- site, S2- is bonded in a water-like geometry to two Sb5+ atoms. In the ninth S2- site, S2- is bonded in a water-like geometry to two Sb5+ atoms. There are one shorter (2.46 Å) and one longer (2.47 Å) S–Sb bond lengths. In the tenth S2- site, S2- is bonded in a water-like geometry to two Sb5+ atoms. The S–Sb bond length is 2.47 Å. In the eleventh S2- site, S2- is bonded in a water-like geometry to two Sb5+ atoms. The S–Sb bond length is 2.46 Å. In the twelfth S2- site, S2- is bonded in a water-like geometry to two Sb5+ atoms. The S–Sb bond length is 2.46 Å.
DOI: 10.17188/1749299
title: Materials Data on Li2Ni3WO8 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: 10.17188/1749300
title: Materials Data on AlIO by Materials Project

description: AlOI crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of one AlOI sheet oriented in the (0, 0, 1) direction. Al3+ is bonded to three equivalent O2- and one I1- atom to form distorted corner-sharing AlIO3 tetrahedra. There is one shorter (1.83 Å) and two longer (1.85 Å) Al–O bond length. The Al–I bond length is 2.48 Å. O2- is bonded in a trigonal planar geometry to three equivalent Al3+ atoms. I1- is bonded in a single-bond geometry to one Al3+ atom.
DOI: 10.17188/1749301
title: Materials Data on Mg(AlB14)2 by Materials Project

description: Mg(AlB14)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mg is bonded in a 6-coordinate geometry to fourteen B atoms. There are a spread of Mg–B bond distances ranging from 2.30–2.78 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted cuboctahedral geometry to twelve B atoms. There are a spread of Al–B bond distances ranging from 2.04–2.41 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to ten B atoms. There are a spread of Al–B bond distances ranging from 2.13–2.74 Å. There are fourteen inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to one Al and six B atoms. There are a spread of B–B bond distances ranging from 1.77–1.82 Å. In the second B site, B is bonded in a 7-coordinate geometry to one Al and six B atoms. There are a spread of B–B bond distances ranging from 1.75–1.82 Å. In the third B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.69–1.81 Å. In the fourth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.71–1.80 Å. In the fifth B site, B is bonded in a 8-coordinate geometry to one Mg, one Al, and six B atoms. There are a spread of B–B bond distances ranging from 1.78–1.82 Å. In the sixth B site, B is bonded in a 7-coordinate geometry to one Al and six B atoms. There are a spread of B–B bond distances ranging from 1.73–1.85 Å. In the seventh B site, B is bonded in a 8-coordinate geometry to two Al and six B atoms. There are a spread of B–B bond distances ranging from 1.76–1.83 Å. In the eighth B site, B is bonded in a 7-coordinate geometry to one Mg and six B atoms. There are a spread of B–B bond distances ranging from 1.72–1.84 Å. In the ninth B site, B is bonded in a 8-coordinate geometry to one Mg, one Al, and six B atoms. There is one shorter (1.77 Å) and one longer (1.82 Å) B–B bond length. In the tenth B site, B is bonded in a 7-coordinate geometry to one Mg and six B atoms. There is one shorter (1.78 Å) and one longer (1.85 Å) B–B bond length. In the eleventh B site, B is bonded in a 7-coordinate geometry to one Mg and six B atoms. In the twelfth B site, B is bonded in a 8-coordinate geometry to one Mg, one Al, and six B atoms. In the thirteenth B site, B is bonded in a 6-coordinate geometry to two Al and four B atoms. The B–B bond length is 2.01 Å. In the fourteenth B site, B is bonded in a 6-coordinate geometry to one Mg, one Al, and four B atoms. The B–B bond length is 1.98 Å.
DOI: 10.17188/1749302
title: Materials Data on VCuN2 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