cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1271523
title: Materials Data on K2Ce(PO4)2 by Materials Project

description: K2Ce(PO4)2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. K1+ is bonded to four equivalent O2- atoms to form distorted KO4 hexagonal bipyramids that share corners with four equivalent PO4 tetrahedra and edges with two equivalent KO4 hexagonal bipyramids. All K–O bond lengths are 2.82 Å. Ce4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.26 Å) and four longer (2.56 Å) Ce–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent KO4 hexagonal bipyramids. All P–O bond lengths are 1.55 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ce4+, and one P5+ atom.
DOI: 10.17188/1271524
title: Materials Data on Nb2Cd2O7 by Materials Project

description: Cd2Nb2O7 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and edges with six CdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–51°. There are a spread of Nb–O bond distances ranging from 1.90–2.15 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and edges with six CdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–51°. There are a spread of Nb–O bond distances ranging from 1.91–2.12 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to eight O2- atoms to form distorted CdO8 hexagonal bipyramids that share edges with six CdO8 hexagonal bipyramids and edges with six NbO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.30–2.84 Å. In the second Cd2+ site, Cd2+ is bonded to eight O2- atoms to form distorted CdO8 hexagonal bipyramids that share edges with six CdO8 hexagonal bipyramids and edges with six NbO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.29–2.87 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Nb5+ and two Cd2+ atoms. In the second O2- site, O2- is bonded to four Cd2+ atoms to form corner-sharing OCd4 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two equivalent Cd2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nb5+ and two equivalent Cd2+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Cd2+ atoms.
DOI: 10.17188/1271525
title: Materials Data on Ba3Er2(PS4)4 by Materials Project

description: Ba3Er2(PS4)4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.31–3.44 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.27–3.59 Å. Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.74–3.05 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.01–2.07 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.09 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Ba2+, one Er3+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three Ba2+ and one P5+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Er3+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+, two equivalent Er3+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Er3+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+, two equivalent Er3+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to two Ba2+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to one Ba2+, one Er3+, and one P5+ atom.
DOI: 10.17188/1271526
title: Materials Data on K4Sr(SiO3)3 by Materials Project

description: K4SrSi3O9 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.21 Å. In the second K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two equivalent KO6 octahedra, corners with four equivalent SiO4 tetrahedra, edges with two equivalent KO6 octahedra, edges with two equivalent SrO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of K–O bond distances ranging from 2.60–2.97 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are four shorter (2.86 Å) and one longer (2.91 Å) K–O bond lengths. In the fourth K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with six SiO4 tetrahedra, edges with two equivalent KO6 octahedra, and faces with two equivalent SrO6 octahedra. There are a spread of K–O bond distances ranging from 2.75–2.93 Å. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six SiO4 tetrahedra, edges with two equivalent KO6 octahedra, and faces with two equivalent KO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.41–2.62 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent SrO6 octahedra, corners with four KO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–74°. There is two shorter (1.62 Å) and two longer (1.69 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent KO6 octahedra, corners with two equivalent SrO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 3–79°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Sr2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Sr2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three K1+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+, one Sr2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Sr2+, and one Si4+ atom.
DOI: 10.17188/1271527
title: Materials Data on Na3AlS3 by Materials Project

description: Na3AlS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Na–S bond distances ranging from 2.83–3.52 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Na–S bond distances ranging from 2.77–3.08 Å. In the third Na1+ site, Na1+ is bonded to five S2- atoms to form NaS5 trigonal bipyramids that share corners with five AlS4 tetrahedra, corners with two equivalent NaS5 trigonal bipyramids, an edgeedge with one NaS6 octahedra, and an edgeedge with one AlS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.79–3.16 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Na–S bond distances ranging from 2.77–3.25 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.80–3.47 Å. In the sixth Na1+ site, Na1+ is bonded to six S2- atoms to form distorted NaS6 octahedra that share corners with four AlS4 tetrahedra, edges with two equivalent NaS6 octahedra, edges with two AlS4 tetrahedra, and an edgeedge with one NaS5 trigonal bipyramid. There are a spread of Na–S bond distances ranging from 2.83–3.34 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with two equivalent NaS6 octahedra, corners with two equivalent NaS5 trigonal bipyramids, an edgeedge with one NaS6 octahedra, an edgeedge with one AlS4 tetrahedra, and an edgeedge with one NaS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 2–50°. There are a spread of Al–S bond distances ranging from 2.23–2.32 Å. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with two equivalent NaS6 octahedra, corners with three equivalent NaS5 trigonal bipyramids, an edgeedge with one NaS6 octahedra, and an edgeedge with one AlS4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–53°. There are a spread of Al–S bond distances ranging from 2.22–2.32 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to six Na1+ and one Al3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Na1+ and one Al3+ atom. In the third S2- site, S2- is bonded in a 7-coordinate geometry to six Na1+ and one Al3+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Al3+ atoms. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to seven Na1+ and one Al3+ atom. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to four Na1+ and two equivalent Al3+ atoms.
DOI: 10.17188/1271528
title: Materials Data on K3Na3Nb8(PO7)5 by Materials Project

description: K3Na3Nb8(PO7)5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.27 Å. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.63 Å. There are two inequivalent Nb+4.88+ sites. In the first Nb+4.88+ site, Nb+4.88+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–35°. There are a spread of Nb–O bond distances ranging from 1.91–2.13 Å. In the second Nb+4.88+ site, Nb+4.88+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three equivalent NbO6 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are three shorter (1.92 Å) and three longer (2.16 Å) Nb–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There is one shorter (1.51 Å) and three longer (1.56 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nb+4.88+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Nb+4.88+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Nb+4.88+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to three equivalent K1+ and two equivalent Nb+4.88+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Nb+4.88+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Nb+4.88+, and one P5+ atom.
DOI: 10.17188/1271529
title: Materials Data on Ba3Zn5In2O11 by Materials Project

description: Ba3Zn5In2O11 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.28 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent InO6 octahedra and corners with six ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There is one shorter (1.95 Å) and three longer (1.96 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent InO6 octahedra and corners with six ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are two shorter (1.98 Å) and two longer (2.05 Å) Zn–O bond lengths. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six ZnO4 tetrahedra and edges with three equivalent InO6 octahedra. There are three shorter (2.21 Å) and three longer (2.25 Å) In–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the second O2- site, O2- is bonded to six equivalent Ba2+ atoms to form corner-sharing OBa6 octahedra. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ba2+ and three equivalent Zn2+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ba2+, two Zn2+, and one In3+ atom to form distorted OBa2Zn2In trigonal bipyramids that share corners with two equivalent OBa6 octahedra, a cornercorner with one OZn4 tetrahedra, corners with three equivalent OBa2Zn2In trigonal bipyramids, and edges with four equivalent OBa2Zn2In trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ba2+ and three equivalent In3+ atoms.
DOI: 10.17188/1271530
title: Materials Data on Na2Ca(AsO3)4 by Materials Project

description: Na2Ca(AsO3)4 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with eight equivalent AsO4 tetrahedra. There are four shorter (2.32 Å) and two longer (2.65 Å) Na–O bond lengths. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.49 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent NaO6 octahedra and corners with two equivalent AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–72°. There is two shorter (1.67 Å) and two longer (1.81 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two equivalent As5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ca2+, and one As5+ atom.
DOI: 10.17188/1271531
title: Materials Data on KCrF3 by Materials Project

description: KCrF3 is (Cubic) Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, and faces with eight CrF6 octahedra. There are a spread of K–F bond distances ranging from 2.97–3.09 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with six equivalent CrF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cr–F bond distances ranging from 2.03–2.34 Å. In the second Cr2+ site, Cr2+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with six equivalent CrF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cr–F bond distances ranging from 2.00–2.20 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 6-coordinate geometry to four equivalent K1+ and two Cr2+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two Cr2+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two Cr2+ atoms.
DOI: 10.17188/1271532
title: Materials Data on AuSeClO3 by Materials Project

description: AuSeO3Cl crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one AuSeO3Cl sheet oriented in the (1, 0, 0) direction. there are three inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to three O2- and one Cl1- atom. There are a spread of Au–O bond distances ranging from 2.02–2.07 Å. The Au–Cl bond length is 2.29 Å. In the second Au3+ site, Au3+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.04 Å) Au–O bond lengths. In the third Au3+ site, Au3+ is bonded in a square co-planar geometry to two equivalent O2- and two equivalent Cl1- atoms. Both Au–O bond lengths are 2.02 Å. Both Au–Cl bond lengths are 2.31 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.75 Å) and two longer (1.76 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.74–1.76 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one Se4+ atom. There are two 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.
DOI: 10.17188/1271533
title: Materials Data on BaBi2(B2O5)2 by Materials Project

description: BaBi2B4O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.22 Å. There are four 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 1.46–1.52 Å. In the second 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 1.47–1.56 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 1.45–1.51 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 1.36–1.41 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.94 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.92 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one B3+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one B3+, and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one B3+, and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one B3+, and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ba2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, two B3+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+, two B3+, and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two B3+ atoms.
DOI: 10.17188/1271534
title: Materials Data on Gd2WO6 (SG:15) 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: 10.17188/1271535
title: Materials Data on IrF6 by Materials Project

description: IrF6 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four IrF6 clusters. Ir is bonded in an octahedral geometry to six F atoms. All Ir–F bond lengths are 1.88 Å. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Ir atom. In the second F site, F is bonded in a single-bond geometry to one Ir atom. In the third F site, F is bonded in a single-bond geometry to one Ir atom.
DOI: 10.17188/1271537
title: Materials Data on CsCdAuS2 by Materials Project

description: CsAuCdS2 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to two equivalent Au1+ and eight equivalent S2- atoms. Both Cs–Au bond lengths are 3.83 Å. There are a spread of Cs–S bond distances ranging from 3.62–4.01 Å. Au1+ is bonded in a 2-coordinate geometry to two equivalent Cs1+, two equivalent Au1+, and two equivalent S2- atoms. Both Au–Au bond lengths are 3.42 Å. Both Au–S bond lengths are 2.34 Å. Cd2+ is bonded to four equivalent S2- atoms to form edge-sharing CdS4 tetrahedra. All Cd–S bond lengths are 2.62 Å. S2- is bonded in a 7-coordinate geometry to four equivalent Cs1+, one Au1+, and two equivalent Cd2+ atoms.