cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1681021
title: Materials Data on Ba2Ti5(Bi2O9)2 by Materials Project

description: Ba2Bi4Ti5O18 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BiO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, a faceface with one BiO12 cuboctahedra, faces with five equivalent BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–2.86 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with five TiO6 octahedra and faces with four equivalent BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–22°. There are a spread of Ti–O bond distances ranging from 1.79–2.19 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.96 Å) and two longer (2.03 Å) Ti–O bond length. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.33 Å) and four longer (2.95 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded to twelve O2- atoms to form BiO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with four equivalent BiO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, faces with four equivalent BiO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.53–2.88 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Ti4+ and four equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Ti4+, and two equivalent Bi3+ atoms. In the seventh O2- site, O2- is bonded to four equivalent Ba2+ and two Ti4+ atoms to form a mixture of distorted corner and edge-sharing OBa4Ti2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1681022
title: Materials Data on Li2V3(PO4)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: 10.17188/1681023
title: Materials Data on Ba6Tb2Al4O15 by Materials Project

description: Ba6Tb2Al4O15 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.53–3.27 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.03 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.08 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–2.98 Å. Tb3+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with six AlO4 tetrahedra. There are a spread of Tb–O bond distances ranging from 2.25–2.44 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent TbO6 octahedra. The corner-sharing octahedra tilt angles range from 9–38°. All Al–O bond lengths are 1.80 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent TbO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–32°. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Tb3+, and one Al3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Al3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Tb3+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Tb3+, and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Tb3+, and one Al3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Al3+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Tb3+, and one Al3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Tb3+, and one Al3+ atom.
DOI: 10.17188/1681024
title: Materials Data on LiMn2(PO4)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: 10.17188/1681025
title: Materials Data on Ca4Mn3SbO12 by Materials Project

description: Ca4Mn3SbO12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.82 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.79 Å. There are three inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–26°. There is four shorter (1.98 Å) and two longer (1.99 Å) Mn–O bond length. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–30°. There is two shorter (1.97 Å) and four longer (1.99 Å) Mn–O bond length. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–28°. There is two shorter (1.96 Å) and four longer (1.97 Å) Mn–O bond length. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–30°. There are four shorter (2.00 Å) and two longer (2.01 Å) Sb–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.67+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn+3.67+, and one Sb5+ atom. In the third O2- site, O2- is bonded to two Ca2+, one Mn+3.67+, and one Sb5+ atom to form distorted corner-sharing OCa2MnSb tetrahedra. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.67+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn+3.67+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded to two Ca2+ and two Mn+3.67+ atoms to form distorted corner-sharing OCa2Mn2 tetrahedra.
DOI: 10.17188/1681026
title: Materials Data on RbCu2H3(SO5)2 by Materials Project

description: RbCu2H3(SO5)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Rb1+ is bonded to eight O2- atoms to form distorted RbO8 hexagonal bipyramids that share corners with four SO4 tetrahedra, edges with four equivalent CuO6 octahedra, and edges with two SO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.86–2.98 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four SO4 tetrahedra, edges with two equivalent RbO8 hexagonal bipyramids, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.54 Å. There are three 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 linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.51 Å) H–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent RbO8 hexagonal bipyramids, corners with four equivalent CuO6 octahedra, and an edgeedge with one RbO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent RbO8 hexagonal bipyramids, corners with four equivalent CuO6 octahedra, and an edgeedge with one RbO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Cu2+, and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Cu2+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Cu2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Cu2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, two equivalent Cu2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, two equivalent Cu2+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one S6+ atom.
DOI: 10.17188/1681027
title: Materials Data on KHCN4O5 by Materials Project

description: (KCN2O5)2N2(NH)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of four ammonia molecules, four ammonia molecules, and one KCN2O5 framework. In the KCN2O5 framework, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.07 Å. C4+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.23 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.24 Å) N–O bond length. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) N–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one N1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom.
DOI: 10.17188/1681028
title: Materials Data on ZrPb7N6 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: 10.17188/1681030
title: Materials Data on Ta6Nb3Te2S3 by Materials Project

description: Ta6Nb3Te2S3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded in a 3-coordinate geometry to four S atoms. There are a spread of Ta–S bond distances ranging from 2.48–3.06 Å. In the second Ta site, Ta is bonded in a 8-coordinate geometry to four Te atoms. There are two shorter (2.88 Å) and two longer (2.89 Å) Ta–Te bond lengths. In the third Ta site, Ta is bonded in a distorted body-centered cubic geometry to eight Ta atoms. There are a spread of Ta–Ta bond distances ranging from 2.85–2.92 Å. In the fourth Ta site, Ta is bonded in a distorted single-bond geometry to two equivalent Ta, one Te, and one S atom. The Ta–Te bond length is 3.11 Å. The Ta–S bond length is 2.71 Å. In the fifth Ta site, Ta is bonded in a distorted single-bond geometry to two equivalent Ta, one Te, and one S atom. The Ta–Te bond length is 3.10 Å. The Ta–S bond length is 2.65 Å. In the sixth Ta site, Ta is bonded in an L-shaped geometry to two equivalent Ta and two equivalent S atoms. Both Ta–S bond lengths are 2.53 Å. There are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 5-coordinate geometry to five S atoms. There are a spread of Nb–S bond distances ranging from 2.52–2.91 Å. In the second Nb site, Nb is bonded in a 3-coordinate geometry to two equivalent Te and three equivalent S atoms. Both Nb–Te bond lengths are 2.89 Å. There are one shorter (2.52 Å) and two longer (2.55 Å) Nb–S bond lengths. In the third Nb site, Nb is bonded in a 3-coordinate geometry to two equivalent Te and three S atoms. Both Nb–Te bond lengths are 2.94 Å. There are one shorter (2.49 Å) and two longer (2.50 Å) Nb–S bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 5-coordinate geometry to three Ta and two equivalent Nb atoms. In the second Te site, Te is bonded in a 5-coordinate geometry to three Ta and two equivalent Nb atoms. There are three inequivalent S sites. In the first S site, S is bonded in a 9-coordinate geometry to four Ta and five Nb atoms. In the second S site, S is bonded in a 6-coordinate geometry to three Ta and three equivalent Nb atoms. In the third S site, S is bonded in a rectangular see-saw-like geometry to one Ta and three Nb atoms.
DOI: 10.17188/1681031
title: Materials Data on KIn(WO4)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: 10.17188/1681032
title: Materials Data on Ho2Si5Rh3 by Materials Project

description: Ho2Rh3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ho is bonded in a 1-coordinate geometry to seven Rh and ten Si atoms. There are a spread of Ho–Rh bond distances ranging from 3.08–3.40 Å. There are a spread of Ho–Si bond distances ranging from 2.97–3.21 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to four equivalent Ho and six Si atoms. There are four shorter (2.44 Å) and two longer (2.59 Å) Rh–Si bond lengths. In the second Rh site, Rh is bonded in a 5-coordinate geometry to five equivalent Ho and five Si atoms. There are a spread of Rh–Si bond distances ranging from 2.35–2.42 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to four equivalent Ho, three Rh, and two equivalent Si atoms. Both Si–Si bond lengths are 2.51 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Ho, three Rh, and two equivalent Si atoms. In the third Si site, Si is bonded in a 4-coordinate geometry to four equivalent Ho and four equivalent Rh atoms.
DOI: 10.17188/1681033
title: Materials Data on ErMgTl2 by Materials Project

description: MgErTl2 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 Tl atoms. All Mg–Tl bond lengths are 3.23 Å. Er is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Er–Tl bond lengths are 3.23 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Er atoms.
DOI: 10.17188/1681034
title: Materials Data on Ce2CuBiS5 by Materials Project

description: Ce2CuBiS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.94–3.45 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.96–3.11 Å. Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with three equivalent BiS6 octahedra, corners with two equivalent CuS4 trigonal pyramids, and edges with two equivalent CuS4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 11–83°. There are a spread of Cu–S bond distances ranging from 2.28–2.55 Å. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three equivalent CuS4 trigonal pyramids and edges with two equivalent BiS6 octahedra. There are a spread of Bi–S bond distances ranging from 2.72–2.93 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ce3+ and one Cu1+ atom to form distorted SCe4Cu trigonal bipyramids that share corners with four equivalent SCe2Cu3Bi octahedra, corners with four equivalent SCe4Bi square pyramids, corners with four equivalent SCe3Bi2 trigonal bipyramids, edges with two equivalent SCe4Bi square pyramids, edges with three SCe3Bi2 trigonal bipyramids, and a faceface with one SCe2Cu3Bi octahedra. The corner-sharing octahedra tilt angles range from 57–60°. In the second S2- site, S2- is bonded to four Ce3+ and one Bi3+ atom to form SCe4Bi square pyramids that share corners with three equivalent SCe2Cu3Bi octahedra, corners with six SCe4Cu trigonal bipyramids, an edgeedge with one SCe2Cu3Bi octahedra, edges with two equivalent SCe4Bi square pyramids, and edges with five SCe4Cu trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–41°. In the third S2- site, S2- is bonded to two equivalent Ce3+, three equivalent Cu1+, and one Bi3+ atom to form distorted SCe2Cu3Bi octahedra that share corners with three equivalent SCe4Bi square pyramids, corners with six SCe4Cu trigonal bipyramids, edges with four equivalent SCe2Cu3Bi octahedra, an edgeedge with one SCe4Bi square pyramid, and a faceface with one SCe4Cu trigonal bipyramid. In the fourth S2- site, S2- is bonded to three equivalent Ce3+ and two equivalent Bi3+ atoms to form distorted SCe3Bi2 trigonal bipyramids that share corners with two equivalent SCe2Cu3Bi octahedra, corners with two equivalent SCe4Bi square pyramids, corners with four equivalent SCe4Cu trigonal bipyramids, edges with three equivalent SCe4Bi square pyramids, and edges with five SCe3Bi2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 82°. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Ce3+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1681035
title: Materials Data on Ce(Ga4Fe)2 by Materials Project

description: Ce(FeGa4)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to thirteen Ga atoms. There are a spread of Ce–Ga bond distances ranging from 3.11–3.37 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Fe–Ga bond distances ranging from 2.35–2.64 Å. In the second Fe site, Fe is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Fe–Ga bond distances ranging from 2.33–2.64 Å. There are nine inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Ce, two equivalent Fe, and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.73–2.97 Å. In the second Ga site, Ga is bonded to two equivalent Ce, two equivalent Fe, and eight Ga atoms to form a mixture of distorted face and corner-sharing GaCe2Ga8Fe2 cuboctahedra. All Ga–Ga bond lengths are 2.92 Å. In the third Ga site, Ga is bonded to four equivalent Fe and eight Ga atoms to form distorted face-sharing GaGa8Fe4 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.68–2.95 Å. In the fourth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Ce, two equivalent Fe, and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.67–3.04 Å. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ce, two equivalent Fe, and six Ga atoms. There are one shorter (2.81 Å) and two longer (2.89 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Ce, two equivalent Fe, and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.64–3.14 Å. In the seventh Ga site, Ga is bonded in a 1-coordinate geometry to three Fe and eight Ga atoms. Both Ga–Ga bond lengths are 3.04 Å. In the eighth Ga site, Ga is bonded to two equivalent Ce, two Fe, and eight Ga atoms to form a mixture of distorted face and corner-sharing GaCe2Ga8Fe2 cuboctahedra. In the ninth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Ce, two equivalent Fe, and eight Ga atoms.
DOI: 10.17188/1681036
title: Materials Data on VBr5N3 by Materials Project

description: VNBr(BrN)2(Br)2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight bromamine molecules, eight hydrobromic acid molecules, and four VNBr clusters. In each VNBr cluster, V2+ is bonded in a single-bond geometry to one N3- atom. The V–N bond length is 1.65 Å. N3- is bonded in a distorted single-bond geometry to one V2+ and one Br+1.40+ atom. The N–Br bond length is 1.83 Å. Br+1.40+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1681037
title: Materials Data on K2NiP2O7 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