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DOE OSTI2019

Materials Data on Ba3Sr(CO2)8 by Materials Project

Ba3Sr(CO2)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.75 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.79 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.79 Å. Sr2+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.67 Å. There are eight 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 (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the fourth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the fifth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the sixth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the seventh C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the eighth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one C3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one C3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Sr2+, and one C3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Sr2+, and one C3+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Sr2+, and one C3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Sr2+, and one C3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Rb3BiF6 by Materials Project

Rb3BiF6 is Ilmenite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are a spread of Rb–F bond distances ranging from 2.84–3.09 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are a spread of Rb–F bond distances ranging from 2.88–3.08 Å. In the third Rb1+ site, Rb1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are four shorter (2.91 Å) and two longer (3.02 Å) Rb–F bond lengths. Bi3+ is bonded in an octahedral geometry to six F1- atoms. All Bi–F bond lengths are 2.28 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Rb1+ and one Bi3+ atom. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Rb1+ and one Bi3+ atom. In the third F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Rb1+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on K3AsF6 by Materials Project

K3AsF6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.69–2.85 Å. In the second K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.69–2.92 Å. In the third K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.67–2.85 Å. As3+ is bonded in an octahedral geometry to six F1- atoms. All As–F bond lengths are 2.08 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one As3+ atom. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one As3+ atom. In the third F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one As3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2TiO5 by Materials Project

Yb2TiO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.18–2.40 Å. In the second Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.16–2.44 Å. In the third Yb3+ site, Yb3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.27–2.37 Å. In the fourth Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.14–2.57 Å. In the fifth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.27–2.59 Å. In the sixth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.23–2.58 Å. In the seventh Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.17–2.52 Å. In the eighth Yb3+ site, Yb3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.12–2.69 Å. In the ninth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.22–2.75 Å. In the tenth Yb3+ site, Yb3+ is bonded to six O2- atoms to form distorted YbO6 octahedra that share a cornercorner with one TiO6 octahedra and an edgeedge with one YbO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of Yb–O bond distances ranging from 2.29–2.36 Å. In the eleventh Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.24–2.65 Å. In the twelfth Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one TiO6 octahedra, a cornercorner with one YbO7 pentagonal bipyramid, edges with two TiO6 octahedra, and edges with two YbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Yb–O bond distances ranging from 2.20–2.46 Å. In the thirteenth Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one TiO6 octahedra, a cornercorner with one YbO7 pentagonal bipyramid, edges with two TiO6 octahedra, and edges with two YbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Yb–O bond distances ranging from 2.20–2.43 Å. In the fourteenth Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share corners with two TiO6 octahedra, a cornercorner with one YbO7 pentagonal bipyramid, an edgeedge with one YbO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two YbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 59–69°. There are a spread of Yb–O bond distances ranging from 2.23–2.54 Å. In the fifteenth Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.16–2.64 Å. In the sixteenth Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share corners with two TiO6 octahedra, a cornercorner with one YbO7 pentagonal bipyramid, an edgeedge with one TiO6 octahedra, and edges with two YbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 59–69°. There are a spread of Yb–O bond distances ranging from 2.23–2.50 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.83–2.14 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.84–2.01 Å. In the third Ti4+ site, Ti4+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Ti–O bond distances ranging from 1.86–2.48 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.85–1.98 Å. In the fifth Ti4+ site, Ti4+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.84–2.21 Å. In the sixth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.85–2.29 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four YbO7 pentagonal bipyramids, an edgeedge with one TiO6 octahedra, and edges with two YbO7 pentagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.91–2.19 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one YbO6 octahedra, corners with two YbO7 pentagonal bipyramids, an edgeedge with one TiO6 octahedra, and edges with four YbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of Ti–O bond distances ranging from 1.93–2.17 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Yb3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form distorted OYb3Ti tetrahedra that share corners with two equivalent OYb4 tetrahedra, corners with two OYb2Ti2 trigonal pyramids, and an edgeedge with one OYb2Ti2 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form distorted OYb3Ti tetrahedra that share corners with three OYb2Ti2 tetrahedra and an edgeedge with one OYb4 tetrahedra. In the eighth O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form corner-sharing OYb3Ti tetrahedra. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Yb3+ and one Ti4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Yb3+ and one Ti4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Yb3+ and one Ti4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one O2- atom. The O–O bond length is 1.43 Å. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the fourteenth O2- site, O2- is bonded to two Yb3+ and two Ti4+ atoms to form a mixture of corner and edge-sharing OYb2Ti2 tetrahedra. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the sixteenth O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form OYb3Ti tetrahedra that share corners with four OYb4 tetrahedra, an edgeedge with one OYb2Ti2 tetrahedra, and edges with two OYb3Ti trigonal pyramids. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Yb3+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+, one Ti4+, and one O2- atom. The O–O bond length is 1.49 Å. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Yb3+ atoms. In the twenty-first O2- site, O2- is bonded to four Yb3+ atoms to form OYb4 tetrahedra that share corners with three OYb3Ti tetrahedra, corners with two OYb3Ti trigonal pyramids, and an edgeedge with one OYb2Ti2 tetrahedra. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+, one Ti4+, and one O2- atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+, one Ti4+, and one O2- atom. The O–O bond length is 1.48 Å. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the twenty-seventh O2- site, O2- is bonded to two Yb3+ and two Ti4+ atoms to form a mixture of distorted corner and edge-sharing OYb2Ti2 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to two Yb3+ and two Ti4+ atoms to form OYb2Ti2 tetrahedra that share corners with five OYb2Ti2 tetrahedra and an edgeedge with one OYb4 tetrahedra. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+, one Ti4+, and one O2- atom. In the thirtieth O2- site, O2- is bonded to two Yb3+ and two Ti4+ atoms to form OYb2Ti2 trigonal pyramids that share corners with three OYb3Ti tetrahedra, corners with four OYb3Ti trigonal pyramids, and an edgeedge with one OYb2Ti2 tetrahedra. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+, one Ti4+, and one O2- atom. In the thirty-fourth O2- site, O2- is bonded to four Yb3+ atoms to form OYb4 tetrahedra that share corners with three equivalent OYb3Ti tetrahedra and edges with two OYb2Ti2 tetrahedra. In the thirty-fifth O2- site, O2- is bonded to two Yb3+ and two Ti4+ atoms to form a mixture of corner and edge-sharing OYb2Ti2 tetrahedra. In the thirty-sixth O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form distorted OYb3Ti trigonal pyramids that share corners with three OYb4 tetrahedra, corners with four OYb2Ti2 trigonal pyramids, and edges with two OYb2Ti2 tetrahedra. In the thirty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the thirty-eighth O2- site, O2- is bonded to two Yb3+ and two Ti4+ atoms to form OYb2Ti2 tetrahedra that share corners with six OYb3Ti tetrahedra and edges with three OYb2Ti2 trigonal pyramids. In the thirty-ninth O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form distorted OYb3Ti trigonal pyramids that share corners with two OYb4 tetrahedra, corners with four OYb2Ti2 trigonal pyramids, and edges with two OYb3Ti tetrahedra. In the fortieth O2- site, O2- is bonded to two Yb3+ and two Ti4+ atoms to form distorted corner-sharing OYb2Ti2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Rb3SbF6 by Materials Project

Rb3SbF6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are a spread of Rb–F bond distances ranging from 2.88–3.00 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are four shorter (2.86 Å) and two longer (3.09 Å) Rb–F bond lengths. In the third Rb1+ site, Rb1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are two shorter (2.86 Å) and four longer (2.96 Å) Rb–F bond lengths. Sb3+ is bonded in an octahedral geometry to six F1- atoms. There are four shorter (2.21 Å) and two longer (2.22 Å) Sb–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Rb1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Rb1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Rb1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCa3Zr16(PO4)24 by Materials Project

BaCa3Zr16(PO4)24 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba is bonded in a distorted hexagonal planar geometry to six O atoms. All Ba–O bond lengths are 2.67 Å. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted hexagonal planar geometry to six O atoms. There are one shorter (2.50 Å) and five longer (2.51 Å) Ca–O bond lengths. In the second Ca site, Ca is bonded in a distorted hexagonal planar geometry to six O atoms. There are four shorter (2.50 Å) and two longer (2.51 Å) Ca–O bond lengths. There are eight inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.16 Å) Zr–O bond lengths. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.19 Å. In the third Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.05 Å) and three longer (2.19 Å) Zr–O bond lengths. In the fourth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.19 Å. In the fifth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.12 Å. In the sixth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.13 Å. In the seventh Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.08–2.16 Å. In the eighth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.15 Å. There are twelve inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–42°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–41°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–42°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–34°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–41°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–41°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–41°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–35°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–42°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–41°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–35°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–42°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twentieth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to one Ba, one Zr, and one P atom. In the twenty-seventh O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the twenty-ninth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the thirtieth O site, O is bonded in a 3-coordinate geometry to one Ba, one Zr, and one P atom. In the thirty-first O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the thirty-second O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the thirty-third O site, O is bonded in a 3-coordinate geometry to one Ba, one Zr, and one P atom. In the thirty-fourth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the thirty-fifth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the thirty-sixth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the thirty-seventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the thirty-eighth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the thirty-ninth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fortieth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the forty-first O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the forty-second O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the forty-third O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the forty-fourth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the forty-fifth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the forty-sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the forty-seventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the forty-eighth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3B4Mo3 by Materials Project

Mo3Mn3B4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are two shorter (2.30 Å) and four longer (2.32 Å) Mo–B bond lengths. In the second Mo2+ site, Mo2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are four shorter (2.31 Å) and two longer (2.34 Å) Mo–B bond lengths. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a rectangular see-saw-like geometry to four B3- atoms. There are a spread of Mn–B bond distances ranging from 2.20–2.39 Å. In the second Mn2+ site, Mn2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are four shorter (2.21 Å) and two longer (2.22 Å) Mn–B bond lengths. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to six Mo2+, two equivalent Mn2+, and one B3- atom. The B–B bond length is 1.93 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to four equivalent Mo2+, four Mn2+, and one B3- atom. In the third B3- site, B3- is bonded in a 9-coordinate geometry to four Mo2+, four Mn2+, and one B3- atom. The B–B bond length is 1.81 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Rb3CrF6 by Materials Project

Rb3CrF6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are four shorter (2.79 Å) and two longer (3.01 Å) Rb–F bond lengths. In the second Rb1+ site, Rb1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are a spread of Rb–F bond distances ranging from 2.76–2.98 Å. In the third Rb1+ site, Rb1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are a spread of Rb–F bond distances ranging from 2.75–2.99 Å. Cr3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Cr–F bond distances ranging from 1.95–1.97 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Cr3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Cr3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Cr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on K3RuF6 by Materials Project

K3RuF6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are four shorter (2.65 Å) and two longer (2.91 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.63–2.79 Å. In the third K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.64–2.82 Å. Ru3+ is bonded in an octahedral geometry to six F1- atoms. There are four shorter (2.04 Å) and two longer (2.05 Å) Ru–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one Ru3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Ru3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Ru3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on SrCa3Zr16(PO4)24 by Materials Project

SrCa3Zr16(PO4)24 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr is bonded in a distorted hexagonal planar geometry to six O atoms. There are four shorter (2.55 Å) and two longer (2.56 Å) Sr–O bond lengths. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted hexagonal planar geometry to six O atoms. All Ca–O bond lengths are 2.50 Å. In the second Ca site, Ca is bonded in a distorted hexagonal planar geometry to six equivalent O atoms. All Ca–O bond lengths are 2.50 Å. There are six inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.12 Å) Zr–O bond lengths. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.13 Å. In the third Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.08–2.13 Å. In the fourth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.19 Å) Zr–O bond lengths. In the fifth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.17 Å. In the sixth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.04–2.19 Å. There are nine inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–42°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–41°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–39°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–42°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–39°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–42°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–42°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–39°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–42°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are thirty-one inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. The O–Zr bond length is 2.08 Å. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one Sr, one Zr, and one P atom. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. The O–Zr bond length is 2.19 Å. In the twentieth O site, O is bonded in a 3-coordinate geometry to one Sr, one Zr, and one P atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the twenty-second O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. The O–Zr bond length is 2.19 Å. In the twenty-third O site, O is bonded in a 3-coordinate geometry to one Sr, one Zr, and one P atom. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twenty-seventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twenty-eighth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twenty-ninth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the thirtieth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the thirty-first O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb8Tl8O25 by Materials Project

Nb8Tl8O25 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six 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 four TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 38–39°. There are four shorter (2.02 Å) and two longer (2.03 Å) Nb–O bond lengths. 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 two TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 38–39°. There are four shorter (2.02 Å) and two longer (2.03 Å) Nb–O bond lengths. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and edges with two equivalent TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Nb–O bond distances ranging from 2.01–2.03 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and edges with four TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 38–39°. There are three shorter (2.02 Å) and three longer (2.03 Å) Nb–O bond lengths. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are five shorter (2.02 Å) and one longer (2.03 Å) Nb–O bond lengths. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and edges with six TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 38–39°. There are three shorter (2.01 Å) and three longer (2.03 Å) Nb–O bond lengths. There are six inequivalent Tl+1.25+ sites. In the first Tl+1.25+ site, Tl+1.25+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–2.83 Å. In the second Tl+1.25+ site, Tl+1.25+ is bonded to seven O2- atoms to form distorted TlO7 hexagonal pyramids that share corners with two TlO7 hexagonal pyramids, edges with three TlO7 hexagonal pyramids, and edges with six NbO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.39–2.80 Å. In the third Tl+1.25+ site, Tl+1.25+ is bonded to seven O2- atoms to form distorted TlO7 hexagonal pyramids that share corners with two equivalent TlO7 hexagonal pyramids, edges with three TlO7 hexagonal pyramids, and edges with six NbO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.39–2.80 Å. In the fourth Tl+1.25+ site, Tl+1.25+ is bonded to seven O2- atoms to form distorted TlO7 hexagonal pyramids that share edges with three TlO7 hexagonal pyramids and edges with six NbO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.37–2.80 Å. In the fifth Tl+1.25+ site, Tl+1.25+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.78–2.83 Å. In the sixth Tl+1.25+ site, Tl+1.25+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.78–2.83 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.25+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two equivalent Tl+1.25+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.25+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.25+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two Tl+1.25+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two Tl+1.25+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl+1.25+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl+1.25+ atoms. In the ninth O2- site, O2- is bonded in a tetrahedral geometry to four Tl+1.25+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl+1.25+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two equivalent Tl+1.25+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two equivalent Tl+1.25+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.25+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.25+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two Tl+1.25+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ and two Tl+1.25+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two equivalent Tl+1.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on Cu2Se by Materials Project

Cu2Se crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are twenty-four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.34–2.41 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Se2- atoms. There are two shorter (2.43 Å) and one longer (2.47 Å) Cu–Se bond lengths. In the third Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.35–2.88 Å. In the fourth Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.40–2.47 Å. In the fifth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.40–2.53 Å. In the sixth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.39–2.47 Å. In the seventh Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.39–2.50 Å. In the eighth Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.39–2.58 Å. In the ninth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.48–2.57 Å. In the tenth Cu1+ site, Cu1+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.38–2.48 Å. In the eleventh Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.45–2.52 Å. In the twelfth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.37–2.43 Å. In the thirteenth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.35–2.47 Å. In the fourteenth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.40–2.46 Å. In the fifteenth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.36–2.40 Å. In the sixteenth Cu1+ site, Cu1+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.39–2.49 Å. In the seventeenth Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are two shorter (2.38 Å) and one longer (2.75 Å) Cu–Se bond lengths. In the eighteenth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.38–2.48 Å. In the nineteenth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.40–2.48 Å. In the twentieth Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.33–3.15 Å. In the twenty-first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.37–2.43 Å. In the twenty-second Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.41–2.48 Å. In the twenty-third Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.37–2.44 Å. In the twenty-fourth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.37–2.53 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to six Cu1+ atoms. In the second Se2- site, Se2- is bonded in a distorted hexagonal planar geometry to six Cu1+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to six Cu1+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Cu1+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Cu1+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to seven Cu1+ atoms. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to six Cu1+ atoms. In the eighth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Cu1+ atoms. In the ninth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Cu1+ atoms. In the tenth Se2- site, Se2- is bonded in a distorted hexagonal planar geometry to six Cu1+ atoms. In the eleventh Se2- site, Se2- is bonded in a 6-coordinate geometry to six Cu1+ atoms. In the twelfth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni6Se5 by Materials Project

Ni6Se5 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are twelve inequivalent Ni+1.67+ sites. In the first Ni+1.67+ site, Ni+1.67+ is bonded to five Se2- atoms to form distorted NiSe5 trigonal bipyramids that share corners with four NiSe4 tetrahedra, corners with ten NiSe5 trigonal bipyramids, edges with four NiSe5 trigonal bipyramids, and a faceface with one NiSe5 trigonal bipyramid. There are a spread of Ni–Se bond distances ranging from 2.39–2.49 Å. In the second Ni+1.67+ site, Ni+1.67+ is bonded to five Se2- atoms to form distorted NiSe5 trigonal bipyramids that share corners with four NiSe4 tetrahedra, corners with ten NiSe5 trigonal bipyramids, and edges with five NiSe5 trigonal bipyramids. There are a spread of Ni–Se bond distances ranging from 2.34–2.57 Å. In the third Ni+1.67+ site, Ni+1.67+ is bonded to five Se2- atoms to form distorted NiSe5 trigonal bipyramids that share corners with four NiSe4 tetrahedra, corners with eight NiSe5 trigonal bipyramids, and edges with six NiSe5 trigonal bipyramids. There are a spread of Ni–Se bond distances ranging from 2.34–2.50 Å. In the fourth Ni+1.67+ site, Ni+1.67+ is bonded to five Se2- atoms to form distorted NiSe5 trigonal bipyramids that share corners with two equivalent NiSe4 tetrahedra, corners with six NiSe5 trigonal bipyramids, edges with two NiSe4 tetrahedra, edges with four NiSe5 trigonal bipyramids, and a faceface with one NiSe5 trigonal bipyramid. There are a spread of Ni–Se bond distances ranging from 2.37–2.68 Å. In the fifth Ni+1.67+ site, Ni+1.67+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Ni–Se bond distances ranging from 2.38–2.80 Å. In the sixth Ni+1.67+ site, Ni+1.67+ is bonded to four Se2- atoms to form NiSe4 tetrahedra that share corners with two NiSe5 square pyramids, corners with two equivalent NiSe4 tetrahedra, corners with six NiSe5 trigonal bipyramids, an edgeedge with one NiSe4 tetrahedra, and edges with two NiSe5 trigonal bipyramids. There are a spread of Ni–Se bond distances ranging from 2.31–2.37 Å. In the seventh Ni+1.67+ site, Ni+1.67+ is bonded to five Se2- atoms to form NiSe5 square pyramids that share corners with two equivalent NiSe5 square pyramids, corners with three NiSe4 tetrahedra, corners with four equivalent NiSe5 trigonal bipyramids, edges with three equivalent NiSe5 square pyramids, and edges with two NiSe5 trigonal bipyramids. There are a spread of Ni–Se bond distances ranging from 2.32–2.49 Å. In the eighth Ni+1.67+ site, Ni+1.67+ is bonded to five Se2- atoms to form NiSe5 trigonal bipyramids that share corners with eight NiSe5 square pyramids, corners with two equivalent NiSe4 tetrahedra, corners with two equivalent NiSe5 trigonal bipyramids, edges with two NiSe5 square pyramids, and edges with two equivalent NiSe5 trigonal bipyramids. There are a spread of Ni–Se bond distances ranging from 2.40–2.53 Å. In the ninth Ni+1.67+ site, Ni+1.67+ is bonded to four Se2- atoms to form NiSe4 tetrahedra that share corners with three NiSe5 square pyramids, corners with nine NiSe5 trigonal bipyramids, and edges with two NiSe4 tetrahedra. There are three shorter (2.32 Å) and one longer (2.35 Å) Ni–Se bond lengths. In the tenth Ni+1.67+ site, Ni+1.67+ is bonded to five Se2- atoms to form NiSe5 trigonal bipyramids that share corners with seven NiSe4 tetrahedra, corners with four NiSe5 trigonal bipyramids, edges with two NiSe5 square pyramids, an edgeedge with one NiSe4 tetrahedra, and an edgeedge with one NiSe5 trigonal bipyramid. There are a spread of Ni–Se bond distances ranging from 2.38–2.46 Å. In the eleventh Ni+1.67+ site, Ni+1.67+ is bonded to five Se2- atoms to form distorted NiSe5 square pyramids that share corners with two equivalent NiSe5 square pyramids, corners with four NiSe4 tetrahedra, corners with four equivalent NiSe5 trigonal bipyramids, edges with three equivalent NiSe5 square pyramids, and edges with two NiSe5 trigonal bipyramids. There are a spread of Ni–Se bond distances ranging from 2.32–2.63 Å. In the twelfth Ni+1.67+ site, Ni+1.67+ is bonded to four Se2- atoms to form NiSe4 tetrahedra that share corners with two NiSe5 square pyramids, corners with two equivalent NiSe4 tetrahedra, corners with eight NiSe5 trigonal bipyramids, an edgeedge with one NiSe4 tetrahedra, and an edgeedge with one NiSe5 trigonal bipyramid. There are a spread of Ni–Se bond distances ranging from 2.28–2.35 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ni+1.67+ atoms. In the second Se2- site, Se2- is bonded in a distorted pentagonal planar geometry to five Ni+1.67+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ni+1.67+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ni+1.67+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted hexagonal planar geometry to six Ni+1.67+ atoms. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ni+1.67+ atoms. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ni+1.67+ atoms. In the eighth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ni+1.67+ atoms. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ni+1.67+ atoms. In the tenth Se2- site, Se2- is bonded in a distorted hexagonal planar geometry to six Ni+1.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InNi2Sn by Materials Project

Ni2InSn crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted q6 geometry to four Ni, two equivalent In, and four Sn atoms. There are two shorter (2.61 Å) and two longer (2.63 Å) Ni–Ni bond lengths. Both Ni–In bond lengths are 2.70 Å. There are two shorter (2.61 Å) and two longer (2.68 Å) Ni–Sn bond lengths. In the second Ni site, Ni is bonded in a distorted q6 geometry to four Ni, four In, and two equivalent Sn atoms. There are two shorter (2.63 Å) and two longer (2.64 Å) Ni–Ni bond lengths. All Ni–In bond lengths are 2.68 Å. Both Ni–Sn bond lengths are 2.61 Å. In the third Ni site, Ni is bonded in a distorted q6 geometry to four Ni, four In, and two Sn atoms. Both Ni–Ni bond lengths are 2.61 Å. There are two shorter (2.68 Å) and two longer (2.69 Å) Ni–In bond lengths. There are one shorter (2.61 Å) and one longer (2.62 Å) Ni–Sn bond lengths. In the fourth Ni site, Ni is bonded in a distorted q6 geometry to four Ni, two equivalent In, and four Sn atoms. There are one shorter (2.59 Å) and one longer (2.63 Å) Ni–Ni bond lengths. Both Ni–In bond lengths are 2.69 Å. There are a spread of Ni–Sn bond distances ranging from 2.64–2.68 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to six Ni, two equivalent In, and one Sn atom. Both In–In bond lengths are 3.02 Å. The In–Sn bond length is 3.05 Å. In the second In site, In is bonded in a 9-coordinate geometry to six Ni, one In, and two equivalent Sn atoms. The In–In bond length is 3.02 Å. Both In–Sn bond lengths are 3.03 Å. In the third In site, In is bonded in a 9-coordinate geometry to six Ni and three In atoms. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Ni and three In atoms. In the second Sn site, Sn is bonded in a hexagonal planar geometry to six Ni atoms. In the third Sn site, Sn is bonded in a hexagonal planar geometry to six Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr12Si2Bi2P16PbO72 by Materials Project

Zr12PbSi2Bi2P16O72 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share a cornercorner with one SiO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.00–2.19 Å. In the second Zr site, Zr is bonded to six O atoms to form distorted ZrO6 octahedra that share a cornercorner with one SiO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.00–2.28 Å. In the third Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share a cornercorner with one SiO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.99–2.17 Å. In the fourth Zr site, Zr is bonded to six O atoms to form distorted ZrO6 octahedra that share a cornercorner with one SiO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.02–2.26 Å. In the fifth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share a cornercorner with one SiO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.96–2.27 Å. In the sixth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.14 Å. In the seventh Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share a cornercorner with one SiO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.02–2.15 Å. In the eighth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.18 Å. In the ninth Zr site, Zr is bonded to six O atoms to form distorted ZrO6 octahedra that share a cornercorner with one SiO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.96–2.31 Å. In the tenth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share a cornercorner with one SiO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.02–2.16 Å. In the eleventh Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.04–2.16 Å. In the twelfth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.13 Å. Pb is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Pb–O bond distances ranging from 2.57–2.64 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–46°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–45°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.66 Å. In the second Bi site, Bi is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.64 Å. There are sixteen inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–44°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–43°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–41°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–43°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–44°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–43°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–43°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–42°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–44°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–36°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–45°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–36°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the thirteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–35°. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. In the fourteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–35°. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. In the fifteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–34°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the sixteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–36°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are seventy-two inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one Zr, one Bi, and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the eighth O site, O is bonded in a 1-coordinate geometry to one Zr, one Bi, and one P atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Zr, one Si, and one Bi atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one Si atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one Si atom. In the seventeenth O site, O is bonded in a 2-coordinate geometry to one Zr, one Bi, and one P atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to one Zr, one Bi, and one P atom. In the twentieth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twenty-fourth O site, O is bonded in a 1-coordinate geometry to one Zr, one Bi, and one P atom. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to one Zr, one Bi, and one P atom. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twenty-seventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twenty-eighth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twenty-ninth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the thirtieth O site, O is bonded in a 1-coordinate geometry to one Zr, one Bi, and one P atom. In the thirty-first O site, O is bonded in a bent 150 degrees geometry to one Zr and one Si atom. In the thirty-second O site, O is bonded in a 3-coordinate geometry to one Zr, one Si, and one Bi atom. In the thirty-third O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the thirty-fourth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the thirty-fifth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the thirty-sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the thirty-seventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the thirty-eighth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the thirty-ninth O site, O is bonded in a bent 150 degrees geometry to one Zr and one Si atom. In the fortieth O site, O is bonded in a bent 150 degrees geometry to one Zr and one Si atom. In the forty-first O site, O is bonded in a 2-coordinate geometry to one Zr, one Bi, and one P atom. In the forty-second O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the forty-third O site, O is bonded in a 1-coordinate geometry to one Zr, one Bi, and one P atom. In the forty-fourth O site, O i

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Ni2C4SO16 by Materials Project

Na4Ni2C4SO16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, edges with two NiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–82°. There are a spread of Na–O bond distances ranging from 2.39–2.47 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.48 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three NaO6 octahedra, edges with two NiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–87°. There are a spread of Na–O bond distances ranging from 2.36–2.51 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.53 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three NaO6 octahedra, edges with two NiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–81°. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. In the sixth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.50 Å. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, edges with two NiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–81°. There are a spread of Na–O bond distances ranging from 2.38–2.49 Å. In the eighth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, edges with two NiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–87°. There are a spread of Na–O bond distances ranging from 2.39–2.48 Å. There are four inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with three NaO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.06–2.12 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share an edgeedge with one NaO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.05–2.10 Å. In the third Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.06–2.11 Å. In the fourth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with two NaO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.07–2.11 Å. There are eight inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.30 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.30 Å. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.30 Å. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–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 edges with three NaO6 octahedra. There is two shorter (1.49 Å) and two longer (1.51 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share edges with two NaO6 octahedra. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the second O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted edge-sharing ONa3S trigonal pyramids. In the third O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted edge-sharing ONa3S trigonal pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni3+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni3+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ni3+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni3+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ni3+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni3+, and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni3+, and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni3+, and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni3+, and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni3+, and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni3+, and one C4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni3+, and one C4+ atom. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni3+, and one C4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni3+ and one C4+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni3+, and one C4+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni3+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni3+, and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni3+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni3+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni3+, and one C4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni3+, and one C4+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S6+ atom. In the thirty-first O2- site, O2- is bonded in a distorted L-shaped geometry to one Na1+ and one S6+ atom. In the thirty-second O2- site, O2- is bonded in a distorted L-shaped geometry to one Na1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li20Si3P3S23Cl by Materials Project

Li20Si3P3S23Cl crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three S2- and one Cl1- atom. There are a spread of Li–S bond distances ranging from 2.38–2.66 Å. The Li–Cl bond length is 2.40 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.41–2.84 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.37–3.16 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.37–2.80 Å. In the fifth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent PS4 tetrahedra, an edgeedge with one SiS4 tetrahedra, an edgeedge with one PS4 tetrahedra, and edges with two equivalent LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.53–2.73 Å. In the sixth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent PS4 tetrahedra, an edgeedge with one SiS4 tetrahedra, an edgeedge with one PS4 tetrahedra, and edges with four LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.56–2.78 Å. In the seventh Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent PS4 tetrahedra, edges with two SiS4 tetrahedra, and faces with four LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.55–2.79 Å. In the eighth Li1+ site, Li1+ is bonded to five S2- and one Cl1- atom to form distorted LiS5Cl octahedra that share corners with two equivalent PS4 tetrahedra, edges with two equivalent LiS4 tetrahedra, and edges with two SiS3Cl tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.82 Å. The Li–Cl bond length is 2.89 Å. In the ninth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share a cornercorner with one SiS4 tetrahedra, a cornercorner with one PS4 tetrahedra, corners with two equivalent LiS4 tetrahedra, edges with two LiS6 octahedra, and an edgeedge with one PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.47–2.66 Å. In the tenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.46–2.68 Å. In the eleventh Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share corners with three SiS4 tetrahedra, corners with three LiS5 trigonal bipyramids, an edgeedge with one LiS6 octahedra, an edgeedge with one PS4 tetrahedra, an edgeedge with one LiS5 trigonal bipyramid, and a faceface with one LiS6 octahedra. There are a spread of Li–S bond distances ranging from 2.40–2.95 Å. In the twelfth Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share corners with three SiS4 tetrahedra, corners with three LiS5 trigonal bipyramids, an edgeedge with one LiS6 octahedra, an edgeedge with one PS4 tetrahedra, an edgeedge with one LiS5 trigonal bipyramid, and a faceface with one LiS6 octahedra. There are a spread of Li–S bond distances ranging from 2.39–3.01 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with two equivalent LiS4 tetrahedra, corners with four LiS5 trigonal bipyramids, and edges with two LiS6 octahedra. There are a spread of Si–S bond distances ranging from 2.15–2.17 Å. In the second Si4+ site, Si4+ is bonded to three S2- and one Cl1- atom to form SiS3Cl tetrahedra that share corners with four LiS5 trigonal bipyramids and edges with two LiS6 octahedra. There are one shorter (2.09 Å) and two longer (2.10 Å) Si–S bond lengths. The Si–Cl bond length is 2.27 Å. In the third Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four LiS5 trigonal bipyramids and edges with two LiS6 octahedra. There are two shorter (2.13 Å) and two longer (2.16 Å) Si–S bond lengths. 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 LiS4 tetrahedra and edges with two LiS6 octahedra. There are two shorter (2.05 Å) and two longer (2.07 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with four LiS6 octahedra and edges with four LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of P–S bond distances ranging from 2.04–2.07 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with four LiS6 octahedra and edges with two equivalent LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–49°. There are two shorter (2.05 Å) and two longer (2.07 Å) P–S bond lengths. There are seventeen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one P5+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one P5+ atom. In the third S2- site, S2- is bonded in a distorted octahedral geometry to five Li1+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the fifth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing SLi3P trigonal pyramids. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the eighth S2- site, S2- is bonded to five Li1+ and one Si4+ atom to form distorted SLi5Si trigonal pyramids that share corners with two equivalent SLi3P trigonal pyramids and an edgeedge with one SLi3Si trigonal pyramid. In the ninth S2- site, S2- is bonded to three Li1+ and one Si4+ atom to form distorted edge-sharing SLi3Si trigonal pyramids. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a distorted hexagonal planar geometry to five Li1+ and one Si4+ atom. In the twelfth S2- site, S2- is bonded in a distorted hexagonal planar geometry to five Li1+ and one Si4+ atom. In the thirteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Si4+ atom. In the fourteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the fifteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the sixteenth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the seventeenth S2- site, S2- is bonded to three Li1+ and one Si4+ atom to form distorted SLi3Si trigonal pyramids that share an edgeedge with one ClLi3Si trigonal pyramid. Cl1- is bonded to three Li1+ and one Si4+ atom to form distorted ClLi3Si trigonal pyramids that share an edgeedge with one SLi3Si trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2As4W3 by Materials Project

Ti2W3As4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded in a rectangular see-saw-like geometry to four As3- atoms. There are a spread of Ti–As bond distances ranging from 2.76–2.81 Å. In the second Ti3+ site, Ti3+ is bonded to five As3- atoms to form distorted TiAs5 trigonal bipyramids that share corners with eight WAs5 trigonal bipyramids, edges with two equivalent WAs5 square pyramids, edges with two equivalent TiAs5 trigonal bipyramids, and edges with two WAs5 trigonal bipyramids. There are a spread of Ti–As bond distances ranging from 2.50–2.60 Å. There are three inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to five As3- atoms to form WAs5 square pyramids that share corners with eight WAs5 trigonal bipyramids, edges with two equivalent WAs5 square pyramids, edges with two equivalent TiAs5 trigonal bipyramids, and edges with two WAs5 trigonal bipyramids. There are a spread of W–As bond distances ranging from 2.59–2.64 Å. In the second W2+ site, W2+ is bonded to five As3- atoms to form distorted WAs5 trigonal bipyramids that share corners with four equivalent WAs5 square pyramids, corners with four equivalent TiAs5 trigonal bipyramids, an edgeedge with one WAs5 square pyramid, an edgeedge with one TiAs5 trigonal bipyramid, and edges with four WAs5 trigonal bipyramids. There are a spread of W–As bond distances ranging from 2.55–2.61 Å. In the third W2+ site, W2+ is bonded to five As3- atoms to form WAs5 trigonal bipyramids that share corners with four equivalent WAs5 square pyramids, corners with four equivalent TiAs5 trigonal bipyramids, an edgeedge with one WAs5 square pyramid, an edgeedge with one TiAs5 trigonal bipyramid, and edges with four WAs5 trigonal bipyramids. There are a spread of W–As bond distances ranging from 2.56–2.65 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to two Ti3+ and four W2+ atoms. In the second As3- site, As3- is bonded in a 6-coordinate geometry to three Ti3+ and three W2+ atoms. In the third As3- site, As3- is bonded in a distorted hexagonal planar geometry to one Ti3+ and five W2+ atoms. In the fourth As3- site, As3- is bonded in a distorted hexagonal planar geometry to three Ti3+ and three W2+ atoms.

36 MATERIALS SCIENCE↗