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DOE OSTI2020

Materials Data on SrTa4O11 by Materials Project

SrTa4O11 crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are six shorter (2.55 Å) and two longer (2.69 Å) Sr–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ta–O bond lengths are 2.00 Å. In the second Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ta–O bond distances ranging from 1.97–2.52 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrPb2F8 by Materials Project

Pb2ZrF8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.07–2.24 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.47–2.96 Å. In the second Pb2+ site, Pb2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.47–3.17 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ and three Pb2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Zr4+ and three Pb2+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ and three Pb2+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Zr4+ and three Pb2+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Zr4+ and two Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on LiEr(PO3)4 by Materials Project

LiEr(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to four O2- atoms. All Li–O bond lengths are 2.01 Å. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.27–2.54 Å. There are two 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 1.50–1.62 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 1.50–1.61 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Er3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Er3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Cu3H32(O8F7)2 by Materials Project

Zr2Cu3H32(O8F7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.11–2.24 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.71 Å. In the second Cu2+ site, Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.42 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 0.99 Å. The H–F bond length is 1.65 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.57 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.67 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.60 Å. In the ninth H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.53 Å. In the tenth 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 eleventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. In the twelfth 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 thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.66 Å. In the fourteenth 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 fifteenth 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 sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two H1+ atoms. 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 2-coordinate geometry to one Cu2+ and three H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Zr4+ and one H1+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Zr4+ atom. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to one Zr4+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Zr4+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to one Zr4+ and two H1+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to one Zr4+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiU4P3O20 by Materials Project

LiU4P3O20 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.18 Å. There are four inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one UO7 pentagonal bipyramid and corners with four PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.32 Å. In the second U6+ site, U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.78–2.54 Å. In the third U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one UO7 pentagonal bipyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of U–O bond distances ranging from 1.78–2.53 Å. In the fourth U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.30 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 four UO6 octahedra. The corner-sharing octahedra tilt angles range from 27–41°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two UO6 octahedra, a cornercorner with one UO7 pentagonal bipyramid, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 28–33°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two UO6 octahedra and a cornercorner with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 28–33°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one U6+, and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to two U6+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to one Li1+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one U6+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one Li1+ and one U6+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to two U6+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent U6+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent U6+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two U6+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two U6+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiHo(PO3)4 by Materials Project

LiHoP4O12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.00 Å) and two longer (2.01 Å) Li–O bond lengths. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.28–2.55 Å. There are two 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 1.50–1.61 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 1.50–1.62 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Ho3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ho3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMnF4 by Materials Project

KMnF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.72–3.09 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 33–38°. There are a spread of Mn–F bond distances ranging from 1.85–2.23 Å. In the second Mn3+ site, Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 33–38°. There are a spread of Mn–F bond distances ranging from 1.86–2.19 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Mn3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Mn3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Mn3+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Mn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLi3PbO4 by Materials Project

KLi3PbO4 is Aluminum carbonitride-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.01 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with six LiO4 tetrahedra, corners with two equivalent PbO5 trigonal bipyramids, edges with two LiO4 tetrahedra, and an edgeedge with one PbO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.98–2.10 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six LiO4 tetrahedra, corners with three equivalent PbO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one PbO5 trigonal bipyramid. There are two shorter (2.04 Å) and two longer (2.06 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with three equivalent PbO5 trigonal bipyramids, edges with two LiO4 tetrahedra, and an edgeedge with one PbO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. Pb4+ is bonded to five O2- atoms to form distorted PbO5 trigonal bipyramids that share corners with eight LiO4 tetrahedra, edges with three LiO4 tetrahedra, and an edgeedge with one PbO5 trigonal bipyramid. There are a spread of Pb–O bond distances ranging from 2.10–2.35 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two Li1+, and two equivalent Pb4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, three Li1+, and one Pb4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, three Li1+, and one Pb4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Pb4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThSe2O7 by Materials Project

ThSe2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.35–2.65 Å. There are two inequivalent Se5+ sites. In the first Se5+ site, Se5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. In the second Se5+ site, Se5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.66 Å) and two longer (1.68 Å) Se–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Se5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Se5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one Se5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Th4+ and one Se5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Se5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Th4+ and one Se5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Th4+ and one Se5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Ge4O9 by Materials Project

K2Ge4O9 crystallizes in the trigonal P-3c1 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 2.78–3.00 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six O2- atoms to form corner-sharing GeO6 octahedra. There is three shorter (1.90 Å) and three longer (1.92 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to six equivalent O2- atoms to form corner-sharing GeO6 octahedra. All Ge–O bond lengths are 1.94 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There is two shorter (1.77 Å) and two longer (1.82 Å) Ge–O bond length. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Ge4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two equivalent Ge4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCu5S3 by Materials Project

CsCu5S3 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.59–3.84 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a bent 150 degrees geometry to two equivalent S2- atoms. Both Cu–S bond lengths are 2.21 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.28 Å) and two longer (2.38 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.33 Å) and two longer (2.38 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Cs1+ and four Cu1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to one Cs1+ and six Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KEu2Si4O10F by Materials Project

KEu2Si4O10F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to eight O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.74–3.44 Å. The K–F bond length is 3.21 Å. There are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Eu–O bond distances ranging from 2.54–3.00 Å. There are one shorter (2.43 Å) and one longer (2.70 Å) Eu–F bond lengths. In the second Eu2+ site, Eu2+ is bonded to five O2- and one F1- atom to form distorted EuO5F octahedra that share corners with five SiO4 tetrahedra and an edgeedge with one EuO5F octahedra. There are a spread of Eu–O bond distances ranging from 2.52–2.63 Å. The Eu–F bond length is 2.44 Å. There are four 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 EuO5F octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one EuO5F octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one EuO5F octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one EuO5F octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Eu2+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Eu2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Eu2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted tetrahedral geometry to one K1+, two Eu2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two Eu2+, and one Si4+ atom. F1- is bonded in a 3-coordinate geometry to one K1+ and three Eu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Na2Cu5(Si2O7)2 by Materials Project

Na2Cu5(Si2O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to one Cu2+ and three O2- atoms. The Na–Cu bond length is 2.54 Å. There are a spread of Na–O bond distances ranging from 2.04–2.26 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.45 Å. In the second Cu2+ site, Cu2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (1.86 Å) and two longer (2.33 Å) Cu–O bond lengths. In the third Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to one Na1+ and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.41 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.22–2.07 Å. In the second Si4+ site, Si4+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.15–2.27 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cu2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Cu2+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Cu2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6Pb8OF32 by Materials Project

Y6Pb8OF32 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.23–2.37 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The Pb–O bond length is 2.69 Å. There are a spread of Pb–F bond distances ranging from 2.50–2.86 Å. In the second Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Pb–F bond distances ranging from 2.48–3.03 Å. O2- is bonded in a 6-coordinate geometry to six equivalent Pb2+ and eight F1- atoms. There are six shorter (2.79 Å) and two longer (2.86 Å) O–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to one Y3+ and three Pb2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to one Y3+, three equivalent Pb2+, and one O2- atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Y3+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two Pb2+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Y3+ and one Pb2+ atom. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to four Pb2+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(H2O3)2 by Materials Project

Sr(H2O3)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Sr is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.81 Å. There are four inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. In the second H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.06 Å) and one longer (1.47 Å) H–O bond length. In the third H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.10 Å) and one longer (1.38 Å) H–O bond length. In the fourth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.14 Å) and one longer (1.31 Å) H–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent Sr and one H atom. In the second O site, O is bonded in a single-bond geometry to two equivalent Sr and one H atom. In the third O site, O is bonded in a single-bond geometry to two equivalent Sr and one H atom. In the fourth O site, O is bonded in a single-bond geometry to two equivalent Sr and one H atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two H atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to one Sr and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(H2O3)2 by Materials Project

Sr(H2O3)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Sr is bonded in a 1-coordinate geometry to one H and nine O atoms. The Sr–H bond length is 2.66 Å. There are a spread of Sr–O bond distances ranging from 2.61–3.06 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one Sr and one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the second O site, O is bonded in a single-bond geometry to two equivalent Sr, one H, and one O atom. The O–O bond length is 1.48 Å. In the third O site, O is bonded in a single-bond geometry to two equivalent Sr and one H atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sr and one O atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Sr, one H, and one O atom. The O–O bond length is 1.32 Å. In the sixth O site, O is bonded in a 1-coordinate geometry to one Sr and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSn5Rh3 by Materials Project

LiRh3Sn5 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Li is bonded in a 6-coordinate geometry to four Rh and five Sn atoms. There are a spread of Li–Rh bond distances ranging from 2.66–2.88 Å. There are a spread of Li–Sn bond distances ranging from 2.84–3.05 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 1-coordinate geometry to one Li and seven Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.73–2.91 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to two equivalent Li and six Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.66–2.81 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to one Li, four Rh, and one Sn atom. The Sn–Sn bond length is 2.94 Å. In the second Sn site, Sn is bonded in a 5-coordinate geometry to one Li and four Rh atoms. In the third Sn site, Sn is bonded in a 5-coordinate geometry to one Li and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdMn12 by Materials Project

GdMn12 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to twenty Mn atoms. There are a spread of Gd–Mn bond distances ranging from 2.98–3.17 Å. There are ten inequivalent Mn sites. In the first Mn site, Mn is bonded in a 1-coordinate geometry to one Gd and thirteen Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.29–2.83 Å. In the second Mn site, Mn is bonded to two equivalent Gd and ten Mn atoms to form a mixture of distorted edge, face, and corner-sharing MnGd2Mn10 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.38–2.68 Å. In the third Mn site, Mn is bonded to two equivalent Gd and ten Mn atoms to form a mixture of distorted edge, face, and corner-sharing MnGd2Mn10 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.39–2.69 Å. In the fourth Mn site, Mn is bonded to two equivalent Gd and ten Mn atoms to form a mixture of distorted edge, face, and corner-sharing MnGd2Mn10 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.37–2.68 Å. In the fifth Mn site, Mn is bonded to two equivalent Gd and ten Mn atoms to form a mixture of distorted edge, face, and corner-sharing MnGd2Mn10 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.31–2.56 Å. In the sixth Mn site, Mn is bonded to two equivalent Gd and ten Mn atoms to form a mixture of distorted edge, face, and corner-sharing MnGd2Mn10 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.40–2.57 Å. In the seventh Mn site, Mn is bonded in a 1-coordinate geometry to one Gd and thirteen Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.28–2.82 Å. In the eighth Mn site, Mn is bonded in a 1-coordinate geometry to one Gd and thirteen Mn atoms. There are two shorter (2.58 Å) and two longer (2.82 Å) Mn–Mn bond lengths. In the ninth Mn site, Mn is bonded to two equivalent Gd and ten Mn atoms to form a mixture of distorted edge, face, and corner-sharing MnGd2Mn10 cuboctahedra. There are two shorter (2.31 Å) and one longer (2.58 Å) Mn–Mn bond lengths. In the tenth Mn site, Mn is bonded in a 1-coordinate geometry to one Gd and thirteen Mn atoms.

36 MATERIALS SCIENCE↗