cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1270950
title: Materials Data on NaB(CO2)4 by Materials Project

description: NaB(CO2)4 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two NaB(CO2)4 sheets oriented in the (1, 0, 0) direction. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.51–2.62 Å. B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.33 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.33 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one C3+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one B3+ and one C3+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one B3+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one C3+ atom.
DOI: 10.17188/1270952
title: Materials Data on LiP3PbO9 by Materials Project

description: LiPbP3O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with five PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.03–2.53 Å. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.77 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO5 square pyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO5 square pyramid and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO5 square pyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Pb2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Pb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two equivalent Pb2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Pb2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Pb2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one P5+ atom.
DOI: 10.17188/1270953
title: Materials Data on NaNp3F13 by Materials Project

description: NaNp3F13 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na1+ is bonded in a 1-coordinate geometry to five F1- atoms. There are a spread of Na–F bond distances ranging from 2.07–2.85 Å. Np4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Np–F bond distances ranging from 2.26–2.59 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Np4+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Np4+ atoms. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Np4+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Na1+ atoms. In the fifth F1- site, F1- is bonded in a distorted linear geometry to two equivalent Np4+ atoms. In the sixth F1- site, F1- is bonded in a distorted tetrahedral geometry to one Na1+ and three equivalent Np4+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Np4+ atoms.
DOI: 10.17188/1270955
title: Materials Data on Cu6PbO8 by Materials Project

description: Cu6PbO8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. Pb4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pb–O bond lengths are 2.33 Å. O2- is bonded to three equivalent Cu2+ and one Pb4+ atom to form a mixture of distorted edge and corner-sharing OCu3Pb tetrahedra.
DOI: 10.17188/1270956
title: Materials Data on Ni3(BiS)2 by Materials Project

description: Ni3Bi2S2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ni is bonded in a distorted linear geometry to four Bi and two equivalent S atoms. There are two shorter (2.77 Å) and two longer (2.91 Å) Ni–Bi bond lengths. Both Ni–S bond lengths are 2.18 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six equivalent Ni and two equivalent S atoms to form corner-sharing BiNi6S2 hexagonal bipyramids. Both Bi–S bond lengths are 3.03 Å. In the second Bi site, Bi is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. S is bonded in a 4-coordinate geometry to three equivalent Ni and one Bi atom.
DOI: 10.17188/1270957
title: Materials Data on Sr3CaIrO6 by Materials Project

description: Sr3CaIrO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.80 Å. Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.36 Å. Ir4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ir–O bond lengths are 2.07 Å. O2- is bonded to four equivalent Sr2+, one Ca2+, and one Ir4+ atom to form a mixture of distorted face, edge, and corner-sharing OSr4CaIr octahedra. The corner-sharing octahedra tilt angles range from 0–64°.
DOI: 10.17188/1270959
title: Materials Data on Dy(IO3)3 by Materials Project

description: Dy(O3I)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Dy(O3I)3 sheet oriented in the (-1, 0, 2) direction. Dy3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.30–2.83 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Dy3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Dy3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Dy3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Dy3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one I5+ atom. The O–I bond length is 1.87 Å. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Dy3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.84 Å. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one I5+ atom. The O–I bond length is 1.82 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 5-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms.
DOI: 10.17188/1270960
title: Materials Data on K3NpO2F5 by Materials Project

description: K3NpO2F5 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six equivalent NpO2F5 pentagonal bipyramids. There are four shorter (2.54 Å) and two longer (2.70 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to two equivalent O2- and six F1- atoms. Both K–O bond lengths are 3.34 Å. There are a spread of K–F bond distances ranging from 2.70–3.06 Å. In the third K1+ site, K1+ is bonded to four equivalent O2- and four equivalent F1- atoms to form distorted KO4F4 hexagonal bipyramids that share corners with four equivalent NpO2F5 pentagonal bipyramids and edges with two equivalent NpO2F5 pentagonal bipyramids. All K–O bond lengths are 2.87 Å. All K–F bond lengths are 2.76 Å. Np6+ is bonded to two equivalent O2- and five F1- atoms to form NpO2F5 pentagonal bipyramids that share corners with two equivalent KO4F4 hexagonal bipyramids, corners with three equivalent KF6 octahedra, and an edgeedge with one KO4F4 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–29°. Both Np–O bond lengths are 1.83 Å. There are a spread of Np–F bond distances ranging from 2.26–2.31 Å. O2- is bonded in a distorted single-bond geometry to three K1+ and one Np6+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to three K1+ and one Np6+ atom to form a mixture of distorted edge and corner-sharing FK3Np tetrahedra. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to three K1+ and one Np6+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to five K1+ and one Np6+ atom.
DOI: 10.17188/1270961
title: Materials Data on K4U(PO5)2 by Materials Project

description: K4U(PO5)2 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.02 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are two shorter (1.85 Å) and four longer (2.26 Å) U–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent UO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There is two shorter (1.53 Å) and two longer (1.59 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one U6+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one U6+ atom.
DOI: 10.17188/1270962
title: Materials Data on CaZrAl9BO18 by Materials Project

description: CaZrAl9BO18 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Ca2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.41 Å) and three longer (2.43 Å) Ca–O bond lengths. Zr4+ is bonded in a 6-coordinate geometry to six O2- atoms. All Zr–O bond lengths are 2.15 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Al–O bond distances ranging from 1.87–2.11 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Al–O bond distances ranging from 1.84–2.06 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Al–O bond distances ranging from 1.87–2.11 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Al3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Al3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the fourth O2- site, O2- is bonded to one Ca2+ and three Al3+ atoms to form distorted OCaAl3 trigonal pyramids that share corners with four OZrAl3 tetrahedra, corners with two equivalent OCaAl3 trigonal pyramids, and an edgeedge with one OZrAl3 tetrahedra. In the fifth O2- site, O2- is bonded to one Zr4+ and three Al3+ atoms to form distorted OZrAl3 tetrahedra that share corners with four OZrAl3 tetrahedra, corners with three equivalent OCaAl3 trigonal pyramids, and edges with two equivalent OZrAl3 tetrahedra. In the sixth O2- site, O2- is bonded to one Zr4+ and three Al3+ atoms to form distorted OZrAl3 tetrahedra that share corners with four OZrAl3 tetrahedra, a cornercorner with one OCaAl3 trigonal pyramid, edges with two equivalent OZrAl3 tetrahedra, and an edgeedge with one OCaAl3 trigonal pyramid.
DOI: 10.17188/1270963
title: Materials Data on Rb2Mn(PS3)2 by Materials Project

description: Rb2Mn(PS3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Rb–S bond distances ranging from 3.47–4.03 Å. Mn2+ is bonded in an octahedral geometry to six S2- atoms. There are two shorter (2.61 Å) and four longer (2.65 Å) Mn–S bond lengths. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.03 Å) and two longer (2.04 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Rb1+, one Mn2+, and one P4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four equivalent Rb1+, one Mn2+, and one P4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Rb1+, one Mn2+, and one P4+ atom.
DOI: 10.17188/1270964
title: Materials Data on K2Cu(PS3)3 by Materials Project

description: K2Cu(PS3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of K–S bond distances ranging from 3.41–3.96 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.32–3.81 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four PS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.32 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and corners with two PS4 tetrahedra. There are two shorter (2.01 Å) and two longer (2.14 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one CuS4 tetrahedra and corners with two PS4 tetrahedra. There are a spread of P–S bond distances ranging from 1.99–2.15 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one CuS4 tetrahedra and corners with two PS4 tetrahedra. There are a spread of P–S bond distances ranging from 1.97–2.15 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one K1+ and two P5+ atoms. In the second S2- site, S2- is bonded in a distorted water-like geometry to three K1+, one Cu1+, and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three K1+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three K1+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Cu1+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Cu1+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to one K1+, one Cu1+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a distorted water-like geometry to one K1+ and two P5+ atoms. In the ninth S2- site, S2- is bonded in a distorted water-like geometry to one K1+ and two P5+ atoms.
DOI: 10.17188/1270968
title: Materials Data on KThP3O10 by Materials Project

description: KThP3O10 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.38 Å. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.37–2.55 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Th4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Th4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Th4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Th4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Th4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Th4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Th4+, and one P5+ atom.
DOI: 10.6084/m9.figshare.13664981
title: Supplemental Tables JAP 1-28-21

description: Blood gas and metabolic measures before and after hemorrhage in rats
DOI: 10.17188/1270969
title: Materials Data on KCS(OF)3 by Materials Project

description: KCF3SO3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional and consists of six fluoroform molecules and one KSO3 framework. In the KSO3 framework, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.03 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.75–2.83 Å. In the third 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 2.79–3.34 Å. There are three inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. In the second S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. In the third S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S4+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one S4+ atom.
DOI: 10.6084/m9.figshare.13664981.v1
title: Supplemental Tables JAP 1-28-21

description: Blood gas and metabolic measures before and after hemorrhage in rats
DOI: 10.17188/1270970
title: Materials Data on KBC4NF9 by Materials Project

description: KC4NF9B crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four boron molecules and one KC4NF9 framework. In the KC4NF9 framework, K1+ is bonded in a 10-coordinate geometry to one N3- and nine F1- atoms. The K–N bond length is 2.75 Å. There are a spread of K–F bond distances ranging from 2.76–3.06 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 Å. In the second C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. All C–F bond lengths are 1.38 Å. In the third C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) C–F bond length. N3- is bonded in a linear geometry to one K1+ and one C2+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one C2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C2+ atom.
DOI: 10.17188/1270971
title: Materials Data on KV3(SeO6)2 (SG:173) 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