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DOE OSTI2020

Materials Data on Hg2Sb7H2Xe3F59 by Materials Project

(XeF5)3Hg2Sb7H2F44 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of six XeF5 clusters and one Hg2Sb7H2F44 sheet oriented in the (0, 1, 1) direction. In each XeF5 cluster, Xe is bonded in a distorted square pyramidal geometry to five F atoms. There is one shorter (1.96 Å) and four longer (1.97 Å) Xe–F bond length. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom. In the Hg2Sb7H2F44 sheet, there are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Hg–F bond distances ranging from 2.32–2.51 Å. In the second Hg site, Hg is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Hg–F bond distances ranging from 2.32–2.61 Å. There are seven inequivalent Sb sites. In the first Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.97 Å. In the second Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.96 Å. In the third Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.97 Å. In the fourth Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.94 Å. In the fifth Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.88–1.96 Å. In the sixth Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.95 Å. In the seventh Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.99 Å. There are two inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to two F atoms. There is one shorter (0.97 Å) and one longer (1.55 Å) H–F bond length. In the second H site, H is bonded in a distorted linear geometry to two F atoms. There is one shorter (0.97 Å) and one longer (1.54 Å) H–F bond length. There are forty-four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a bent 150 degrees geometry to one Sb and one H atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Hg and one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a distorted linear geometry to one Hg and one Sb atom. In the eighth F site, F is bonded in a distorted single-bond geometry to one Hg and one Sb atom. In the ninth F site, F is bonded in a water-like geometry to one Hg and one Sb atom. In the tenth F site, F is bonded in a distorted single-bond geometry to one Hg and one H atom. In the eleventh F site, F is bonded in a distorted single-bond geometry to one Hg and one H atom. In the twelfth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifteenth F site, F is bonded in a distorted linear geometry to one Hg and one Sb atom. In the sixteenth F site, F is bonded in a distorted water-like geometry to one Hg and one Sb atom. In the seventeenth F site, F is bonded in a water-like geometry to one Hg and one Sb atom. In the eighteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the nineteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the twentieth F site, F is bonded in a single-bond geometry to one Sb atom. In the twenty-first F site, F is bonded in a bent 150 degrees geometry to one Sb and one H atom. In the twenty-second F site, F is bonded in a single-bond geometry to one Sb atom. In the twenty-third F site, F is bonded in a bent 150 degrees geometry to one Hg and one Sb atom. In the twenty-fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the twenty-fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the twenty-sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the twenty-seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the twenty-eighth F site, F is bonded in a distorted linear geometry to one Hg and one Sb atom. In the twenty-ninth F site, F is bonded in a bent 150 degrees geometry to one Hg and one Sb atom. In the thirtieth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirty-first F site, F is bonded in a single-bond geometry to one Sb atom. In the thirty-second F site, F is bonded in a single-bond geometry to one Sb atom. In the thirty-third F site, F is bonded in a single-bond geometry to one Sb atom. In the thirty-fourth F site, F is bonded in a single-bond geometry to one Hg and one Sb atom. In the thirty-fifth F site, F is bonded in a distorted linear geometry to one Hg and one Sb atom. In the thirty-sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirty-seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the thirty-eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirty-ninth F site, F is bonded in a linear geometry to one Hg and one Sb atom. In the fortieth F site, F is bonded in a single-bond geometry to one Sb atom. In the forty-first F site, F is bonded in a distorted linear geometry to one Hg and one Sb atom. In the forty-second F site, F is bonded in a single-bond geometry to one Sb atom. In the forty-third F site, F is bonded in a single-bond geometry to one Sb atom. In the forty-fourth F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaP2(XeF5)4 by Materials Project

BaP2(XeF5)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two BaP2(XeF5)4 sheets oriented in the (0, 0, 1) direction. there are eight inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.07 Å) and one longer (2.09 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.07 Å) and one longer (2.08 Å) Xe–F bond lengths. In the third Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.07 Å) and one longer (2.08 Å) Xe–F bond lengths. In the fourth Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.06 Å) and one longer (2.10 Å) Xe–F bond lengths. In the fifth Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.06 Å) and one longer (2.11 Å) Xe–F bond lengths. In the sixth Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.07 Å) and one longer (2.09 Å) Xe–F bond lengths. In the seventh Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.07 Å) and one longer (2.08 Å) Xe–F bond lengths. In the eighth Xe site, Xe is bonded in a linear geometry to two F atoms. Both Xe–F bond lengths are 2.08 Å. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.22 Å. In the second Ba site, Ba is bonded to twelve F atoms to form distorted BaF12 cuboctahedra that share a cornercorner with one PF6 octahedra and a faceface with one PF6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Ba–F bond distances ranging from 2.76–3.05 Å. There are four inequivalent P sites. In the first P site, P is bonded to six F atoms to form PF6 octahedra that share a cornercorner with one BaF12 cuboctahedra. There are a spread of P–F bond distances ranging from 1.62–1.67 Å. In the second P site, P is bonded to six F atoms to form PF6 octahedra that share a faceface with one BaF12 cuboctahedra. There are a spread of P–F bond distances ranging from 1.61–1.67 Å. In the third P site, P is bonded in an octahedral geometry to six F atoms. There are a spread of P–F bond distances ranging from 1.62–1.67 Å. In the fourth P site, P is bonded in an octahedral geometry to six F atoms. There are a spread of P–F bond distances ranging from 1.63–1.69 Å. There are forty inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one P atom. In the third F site, F is bonded in a single-bond geometry to one Ba and one P atom. In the fourth F site, F is bonded in a single-bond geometry to one Ba and one P atom. In the fifth F site, F is bonded in a single-bond geometry to one P atom. In the sixth F site, F is bonded in a distorted single-bond geometry to one Ba and one P atom. In the seventh F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ba atom. In the eighth F site, F is bonded in a single-bond geometry to one Xe atom. In the ninth F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Ba atom. In the tenth F site, F is bonded in a single-bond geometry to one P atom. In the eleventh F site, F is bonded in a single-bond geometry to one Ba and one P atom. In the twelfth F site, F is bonded in a single-bond geometry to one P atom. In the thirteenth F site, F is bonded in a distorted bent 120 degrees geometry to one Xe and one Ba atom. In the fourteenth F site, F is bonded in a single-bond geometry to one P atom. In the fifteenth F site, F is bonded in a linear geometry to one Xe and one Ba atom. In the sixteenth F site, F is bonded in a single-bond geometry to one Ba and one P atom. In the seventeenth F site, F is bonded in a distorted bent 120 degrees geometry to one Xe and one Ba atom. In the eighteenth F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Ba atom. In the nineteenth F site, F is bonded in a single-bond geometry to one P atom. In the twentieth F site, F is bonded in a single-bond geometry to one P atom. In the twenty-first F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ba atom. In the twenty-second F site, F is bonded in a single-bond geometry to one Ba and one P atom. In the twenty-third F site, F is bonded in a single-bond geometry to one Ba and one P atom. In the twenty-fourth F site, F is bonded in a single-bond geometry to one P atom. In the twenty-fifth F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Ba atom. In the twenty-sixth F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Ba atom. In the twenty-seventh F site, F is bonded in a single-bond geometry to one P atom. In the twenty-eighth F site, F is bonded in a single-bond geometry to one P atom. In the twenty-ninth F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Ba atom. In the thirtieth F site, F is bonded in a single-bond geometry to one P atom. In the thirty-first F site, F is bonded in a single-bond geometry to one P atom. In the thirty-second F site, F is bonded in a single-bond geometry to one P atom. In the thirty-third F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Ba atom. In the thirty-fourth F site, F is bonded in a 2-coordinate geometry to one Xe and one Ba atom. In the thirty-fifth F site, F is bonded in a single-bond geometry to one P atom. In the thirty-sixth F site, F is bonded in a single-bond geometry to one P atom. In the thirty-seventh F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Ba atom. In the thirty-eighth F site, F is bonded in a single-bond geometry to one P atom. In the thirty-ninth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ba atom. In the fortieth F site, F is bonded in a distorted single-bond geometry to one Ba and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca20Er10F69 by Materials Project

Ca20Er10F69 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eleven inequivalent Ca sites. In the first Ca site, Ca is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of Ca–F bond distances ranging from 2.38–2.89 Å. In the second Ca site, Ca is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of Ca–F bond distances ranging from 2.38–2.81 Å. In the third Ca site, Ca is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of Ca–F bond distances ranging from 2.37–2.93 Å. In the fourth Ca site, Ca is bonded in a 10-coordinate geometry to seven F atoms. There are a spread of Ca–F bond distances ranging from 2.32–2.60 Å. In the fifth Ca site, Ca is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of Ca–F bond distances ranging from 2.32–2.95 Å. In the sixth Ca site, Ca is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of Ca–F bond distances ranging from 2.38–2.84 Å. In the seventh Ca site, Ca is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of Ca–F bond distances ranging from 2.32–2.91 Å. In the eighth Ca site, Ca is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Ca–F bond distances ranging from 2.32–2.58 Å. In the ninth Ca site, Ca is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.28–2.43 Å. In the tenth Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. All Ca–F bond lengths are 2.37 Å. In the eleventh Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. All Ca–F bond lengths are 2.36 Å. There are five inequivalent Er sites. In the first Er site, Er is bonded in a 8-coordinate geometry to nine F atoms. There are a spread of Er–F bond distances ranging from 2.22–3.00 Å. In the second Er site, Er is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Er–F bond distances ranging from 2.18–2.89 Å. In the third Er site, Er is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Er–F bond distances ranging from 2.18–2.89 Å. In the fourth Er site, Er is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Er–F bond distances ranging from 2.20–2.32 Å. In the fifth Er site, Er is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Er–F bond distances ranging from 2.20–2.32 Å. There are thirty-five inequivalent F sites. In the first F site, F is bonded in a 4-coordinate geometry to three Ca and one Er atom. In the second F site, F is bonded to three Ca and one Er atom to form FCa3Er tetrahedra that share a cornercorner with one FEr6 octahedra, corners with eleven FCa3Er tetrahedra, and edges with five FCa3Er tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the third F site, F is bonded to three Ca and one Er atom to form a mixture of corner and edge-sharing FCa3Er tetrahedra. In the fourth F site, F is bonded to three Ca and one Er atom to form FCa3Er tetrahedra that share a cornercorner with one FEr6 octahedra, corners with eleven FCa3Er tetrahedra, and edges with five FCa3Er tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the fifth F site, F is bonded in a 2-coordinate geometry to two Ca and two Er atoms. In the sixth F site, F is bonded to three Ca and one Er atom to form a mixture of corner and edge-sharing FCa3Er tetrahedra. In the seventh F site, F is bonded to two Ca and two equivalent Er atoms to form FCa2Er2 tetrahedra that share corners with two equivalent FEr6 octahedra, corners with ten FCa3Er tetrahedra, and edges with four FCa2Er2 tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the eighth F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the ninth F site, F is bonded to two Ca and two equivalent Er atoms to form a mixture of corner and edge-sharing FCa2Er2 tetrahedra. In the tenth F site, F is bonded in a distorted bent 150 degrees geometry to two Er atoms. In the eleventh F site, F is bonded to three Ca and one Er atom to form FCa3Er tetrahedra that share a cornercorner with one FEr6 octahedra, corners with eleven FCa3Er tetrahedra, and edges with five FCa4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. In the twelfth F site, F is bonded in a distorted bent 150 degrees geometry to one Ca and two Er atoms. In the thirteenth F site, F is bonded to three Ca and one Er atom to form a mixture of corner and edge-sharing FCa3Er tetrahedra. In the fourteenth F site, F is bonded in a distorted bent 150 degrees geometry to one Ca and two Er atoms. In the fifteenth F site, F is bonded to three Ca and one Er atom to form FCa3Er tetrahedra that share a cornercorner with one FEr6 octahedra, corners with eleven FCa3Er tetrahedra, and edges with five FCa3Er tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the sixteenth F site, F is bonded in a 2-coordinate geometry to one Ca and two Er atoms. In the seventeenth F site, F is bonded to four Ca atoms to form FCa4 tetrahedra that share corners with eleven FCa3Er tetrahedra and edges with five FCa4 tetrahedra. In the eighteenth F site, F is bonded to three Ca and one Er atom to form a mixture of corner and edge-sharing FCa3Er tetrahedra. In the nineteenth F site, F is bonded to three Ca and one Er atom to form FCa3Er tetrahedra that share a cornercorner with one FEr6 octahedra, corners with twelve FCa3Er tetrahedra, and edges with five FCa2Er2 tetrahedra. The corner-sharing octahedral tilt angles are 52°. In the twentieth F site, F is bonded in a 2-coordinate geometry to one Ca and two Er atoms. In the twenty-first F site, F is bonded to three Ca and one Er atom to form FCa3Er tetrahedra that share a cornercorner with one FEr6 octahedra, corners with twelve FCa2Er2 tetrahedra, and edges with five FCa2Er2 tetrahedra. The corner-sharing octahedral tilt angles are 53°. In the twenty-second F site, F is bonded in a 4-coordinate geometry to three Ca and one Er atom. In the twenty-third F site, F is bonded to four Ca atoms to form FCa4 tetrahedra that share corners with eleven FCa3Er tetrahedra and edges with five FCa4 tetrahedra. In the twenty-fourth F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the twenty-fifth F site, F is bonded in a 4-coordinate geometry to three Ca and one Er atom. In the twenty-sixth F site, F is bonded to three Ca and one Er atom to form FCa3Er tetrahedra that share a cornercorner with one FEr6 octahedra, corners with twelve FCa3Er tetrahedra, and edges with five FCa3Er tetrahedra. The corner-sharing octahedral tilt angles are 53°. In the twenty-seventh F site, F is bonded to three Ca and one Er atom to form FCa3Er tetrahedra that share a cornercorner with one FEr6 octahedra, corners with twelve FCa2Er2 tetrahedra, and edges with five FCa3Er tetrahedra. The corner-sharing octahedral tilt angles are 52°. In the twenty-eighth F site, F is bonded to two Ca and two equivalent Er atoms to form a mixture of corner and edge-sharing FCa2Er2 tetrahedra. In the twenty-ninth F site, F is bonded to four Ca atoms to form FCa4 tetrahedra that share corners with eleven FCa2Er2 tetrahedra and edges with five FCa3Er tetrahedra. In the thirtieth F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the thirty-first F site, F is bonded in a 4-coordinate geometry to three Ca and one Er atom. In the thirty-second F site, F is bonded to two Ca and two equivalent Er atoms to form FCa2Er2 tetrahedra that share corners with two equivalent FEr6 octahedra, corners with ten FCa4 tetrahedra, and edges with four FCa3Er tetrahedra. The corner-sharing octahedra tilt angles range from 56–58°. In the thirty-third F site, F is bonded in a 2-coordinate geometry to two Ca and two Er atoms. In the thirty-fourth F site, F is bonded in a 2-coordinate geometry to two Ca and two Er atoms. In the thirty-fifth F site, F is bonded to six Er atoms to form corner-sharing FEr6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl8Cu4F11 by Materials Project

Cu4Tl8F11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Cu sites. In the first Cu site, Cu is bonded in a 3-coordinate geometry to three F atoms. There are a spread of Cu–F bond distances ranging from 2.03–2.33 Å. In the second Cu site, Cu is bonded in a distorted T-shaped geometry to three F atoms. There are a spread of Cu–F bond distances ranging from 1.84–2.46 Å. In the third Cu site, Cu is bonded in a linear geometry to two F atoms. There is one shorter (1.84 Å) and one longer (1.86 Å) Cu–F bond length. In the fourth Cu site, Cu is bonded in a 3-coordinate geometry to three F atoms. There are a spread of Cu–F bond distances ranging from 1.87–2.22 Å. In the fifth Cu site, Cu is bonded in a distorted L-shaped geometry to one Tl and two F atoms. The Cu–Tl bond length is 2.99 Å. There are one shorter (2.04 Å) and one longer (2.28 Å) Cu–F bond lengths. In the sixth Cu site, Cu is bonded in a 2-coordinate geometry to three F atoms. There are a spread of Cu–F bond distances ranging from 1.87–2.50 Å. In the seventh Cu site, Cu is bonded in a linear geometry to two F atoms. There is one shorter (1.85 Å) and one longer (1.86 Å) Cu–F bond length. In the eighth Cu site, Cu is bonded in a linear geometry to three F atoms. There are a spread of Cu–F bond distances ranging from 1.84–2.66 Å. There are sixteen inequivalent Tl sites. In the first Tl site, Tl is bonded in a distorted single-bond geometry to one F atom. The Tl–F bond length is 2.61 Å. In the second Tl site, Tl is bonded in a 1-coordinate geometry to four F atoms. There are a spread of Tl–F bond distances ranging from 2.57–2.78 Å. In the third Tl site, Tl is bonded in a distorted L-shaped geometry to two F atoms. There are one shorter (2.46 Å) and one longer (2.66 Å) Tl–F bond lengths. In the fourth Tl site, Tl is bonded in a 1-coordinate geometry to one F atom. The Tl–F bond length is 2.54 Å. In the fifth Tl site, Tl is bonded in a 2-coordinate geometry to three F atoms. There are a spread of Tl–F bond distances ranging from 2.42–2.72 Å. In the sixth Tl site, Tl is bonded in a 3-coordinate geometry to three F atoms. There are a spread of Tl–F bond distances ranging from 2.68–2.73 Å. In the seventh Tl site, Tl is bonded in a 1-coordinate geometry to two F atoms. There are one shorter (2.41 Å) and one longer (2.70 Å) Tl–F bond lengths. In the eighth Tl site, Tl is bonded in a distorted single-bond geometry to one F atom. The Tl–F bond length is 2.64 Å. In the ninth Tl site, Tl is bonded in a 4-coordinate geometry to one Cu and three F atoms. There are a spread of Tl–F bond distances ranging from 2.73–2.79 Å. In the tenth Tl site, Tl is bonded in a 3-coordinate geometry to three F atoms. There are a spread of Tl–F bond distances ranging from 2.55–2.68 Å. In the eleventh Tl site, Tl is bonded in a single-bond geometry to one F atom. The Tl–F bond length is 2.52 Å. In the twelfth Tl site, Tl is bonded in a distorted trigonal non-coplanar geometry to three F atoms. There are a spread of Tl–F bond distances ranging from 2.57–2.67 Å. In the thirteenth Tl site, Tl is bonded in a 1-coordinate geometry to five F atoms. There are a spread of Tl–F bond distances ranging from 2.61–2.76 Å. In the fourteenth Tl site, Tl is bonded in a 1-coordinate geometry to two F atoms. There are one shorter (2.45 Å) and one longer (2.69 Å) Tl–F bond lengths. In the fifteenth Tl site, Tl is bonded in a single-bond geometry to one F atom. The Tl–F bond length is 2.47 Å. In the sixteenth Tl site, Tl is bonded in a 4-coordinate geometry to four F atoms. There are a spread of Tl–F bond distances ranging from 2.63–2.74 Å. There are twenty-two inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to two Cu atoms. In the second F site, F is bonded in a 2-coordinate geometry to three Tl atoms. In the third F site, F is bonded in a distorted single-bond geometry to one Cu and two equivalent Tl atoms. In the fourth F site, F is bonded in a distorted single-bond geometry to one Cu and one Tl atom. In the fifth F site, F is bonded in a single-bond geometry to one Cu atom. In the sixth F site, F is bonded in a 3-coordinate geometry to two Cu and one Tl atom. In the seventh F site, F is bonded in a 3-coordinate geometry to one Cu and two Tl atoms. In the eighth F site, F is bonded in a single-bond geometry to one Cu and two equivalent Tl atoms. In the ninth F site, F is bonded in a 1-coordinate geometry to one Cu and two Tl atoms. In the tenth F site, F is bonded in a water-like geometry to two Tl atoms. In the eleventh F site, F is bonded in a distorted rectangular see-saw-like geometry to one Cu and three Tl atoms. In the twelfth F site, F is bonded in a 4-coordinate geometry to one Cu and three Tl atoms. In the thirteenth F site, F is bonded in a 1-coordinate geometry to one Cu and two Tl atoms. In the fourteenth F site, F is bonded in a distorted trigonal planar geometry to three Tl atoms. In the fifteenth F site, F is bonded in a 3-coordinate geometry to one Cu and two Tl atoms. In the sixteenth F site, F is bonded in a distorted single-bond geometry to one Cu and one Tl atom. In the seventeenth F site, F is bonded in a 3-coordinate geometry to one Cu and two Tl atoms. In the eighteenth F site, F is bonded in a distorted bent 120 degrees geometry to one Cu and one Tl atom. In the nineteenth F site, F is bonded in a distorted single-bond geometry to one Cu and two equivalent Tl atoms. In the twentieth F site, F is bonded in a distorted single-bond geometry to one Cu and one Tl atom. In the twenty-first F site, F is bonded in a 3-coordinate geometry to one Cu and two Tl atoms. In the twenty-second F site, F is bonded in a 2-coordinate geometry to one Cu and two Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbTe7SXeCl(OF4)9 by Materials Project

XeTeSCl(OF2)3SbTe6(OF5)6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two SbTe6(OF5)6 clusters and two XeTeSCl(OF2)3 clusters. In one of the SbTe6(OF5)6 clusters, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six TeOF5 octahedra. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Sb–O bond distances ranging from 1.99–2.01 Å. There are three inequivalent Te sites. In the first Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 42°. The Te–O bond length is 1.90 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. In the second Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 36°. The Te–O bond length is 1.88 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. In the third Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 40°. The Te–O bond length is 1.88 Å. There is one shorter (1.87 Å) and four longer (1.88 Å) Te–F bond length. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sb and one Te atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Sb and one Te atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Sb and one Te atom. There are fifteen inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Te atom. In the second F site, F is bonded in a single-bond geometry to one Te atom. In the third F site, F is bonded in a single-bond geometry to one Te atom. In the fourth F site, F is bonded in a single-bond geometry to one Te atom. In the fifth F site, F is bonded in a single-bond geometry to one Te atom. In the sixth F site, F is bonded in a single-bond geometry to one Te atom. In the seventh F site, F is bonded in a single-bond geometry to one Te atom. In the eighth F site, F is bonded in a single-bond geometry to one Te atom. In the ninth F site, F is bonded in a single-bond geometry to one Te atom. In the tenth F site, F is bonded in a single-bond geometry to one Te atom. In the eleventh F site, F is bonded in a single-bond geometry to one Te atom. In the twelfth F site, F is bonded in a single-bond geometry to one Te atom. In the thirteenth F site, F is bonded in a single-bond geometry to one Te atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Te atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Te atom. In one of the SbTe6(OF5)6 clusters, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six TeOF5 octahedra. The corner-sharing octahedral tilt angles are 42°. There are four shorter (2.00 Å) and two longer (2.01 Å) Sb–O bond lengths. There are three inequivalent Te sites. In the first Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 42°. The Te–O bond length is 1.89 Å. There is three shorter (1.87 Å) and two longer (1.88 Å) Te–F bond length. In the second Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 42°. The Te–O bond length is 1.89 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. In the third Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 42°. The Te–O bond length is 1.89 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sb and one Te atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Sb and one Te atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Sb and one Te atom. There are fifteen inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Te atom. In the second F site, F is bonded in a single-bond geometry to one Te atom. In the third F site, F is bonded in a single-bond geometry to one Te atom. In the fourth F site, F is bonded in a single-bond geometry to one Te atom. In the fifth F site, F is bonded in a single-bond geometry to one Te atom. In the sixth F site, F is bonded in a single-bond geometry to one Te atom. In the seventh F site, F is bonded in a single-bond geometry to one Te atom. In the eighth F site, F is bonded in a single-bond geometry to one Te atom. In the ninth F site, F is bonded in a single-bond geometry to one Te atom. In the tenth F site, F is bonded in a single-bond geometry to one Te atom. In the eleventh F site, F is bonded in a single-bond geometry to one Te atom. In the twelfth F site, F is bonded in a single-bond geometry to one Te atom. In the thirteenth F site, F is bonded in a single-bond geometry to one Te atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Te atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Te atom. In each XeTeSCl(OF2)3 cluster, Xe is bonded in a linear geometry to two O atoms. There are one shorter (2.07 Å) and one longer (2.45 Å) Xe–O bond lengths. Te is bonded in an octahedral geometry to one O and five F atoms. The Te–O bond length is 1.98 Å. There are a spread of Te–F bond distances ranging from 1.86–1.88 Å. S is bonded in a distorted tetrahedral geometry to two O, one Cl, and one F atom. There is one shorter (1.42 Å) and one longer (1.46 Å) S–O bond length. The S–Cl bond length is 1.96 Å. The S–F bond length is 1.56 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Xe and one Te atom. In the third O site, O is bonded in a distorted single-bond geometry to one Xe and one S atom. Cl is bonded in a single-bond geometry to one S atom. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Te atom. In the second F site, F is bonded in a single-bond geometry to one Te atom. In the third F site, F is bonded in a single-bond geometry to one Te atom. In the fourth F site, F is bonded in a single-bond geometry to one Te atom. In the fifth F site, F is bonded in a single-bond geometry to one Te atom. In the sixth F site, F is bonded in a single-bond geometry to one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbTe7SXeCl(OF4)9 by Materials Project

XeTeSCl(OF2)3SbTe6(OF5)6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two SbTe6(OF5)6 clusters and two XeTeSCl(OF2)3 clusters. In one of the SbTe6(OF5)6 clusters, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six TeOF5 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Sb–O bond distances ranging from 1.99–2.01 Å. There are three inequivalent Te sites. In the first Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 40°. The Te–O bond length is 1.88 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. In the second Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 43°. The Te–O bond length is 1.90 Å. There is three shorter (1.87 Å) and two longer (1.88 Å) Te–F bond length. In the third Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 44°. The Te–O bond length is 1.89 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sb and one Te atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Sb and one Te atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Sb and one Te atom. There are fifteen inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Te atom. In the second F site, F is bonded in a single-bond geometry to one Te atom. In the third F site, F is bonded in a single-bond geometry to one Te atom. In the fourth F site, F is bonded in a single-bond geometry to one Te atom. In the fifth F site, F is bonded in a single-bond geometry to one Te atom. In the sixth F site, F is bonded in a single-bond geometry to one Te atom. In the seventh F site, F is bonded in a single-bond geometry to one Te atom. In the eighth F site, F is bonded in a single-bond geometry to one Te atom. In the ninth F site, F is bonded in a single-bond geometry to one Te atom. In the tenth F site, F is bonded in a single-bond geometry to one Te atom. In the eleventh F site, F is bonded in a single-bond geometry to one Te atom. In the twelfth F site, F is bonded in a single-bond geometry to one Te atom. In the thirteenth F site, F is bonded in a single-bond geometry to one Te atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Te atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Te atom. In one of the SbTe6(OF5)6 clusters, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six TeOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are four shorter (2.00 Å) and two longer (2.01 Å) Sb–O bond lengths. There are three inequivalent Te sites. In the first Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 42°. The Te–O bond length is 1.89 Å. There is two shorter (1.87 Å) and three longer (1.88 Å) Te–F bond length. In the second Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 43°. The Te–O bond length is 1.89 Å. There is one shorter (1.87 Å) and four longer (1.88 Å) Te–F bond length. In the third Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 41°. The Te–O bond length is 1.89 Å. There is two shorter (1.87 Å) and three longer (1.88 Å) Te–F bond length. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sb and one Te atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Sb and one Te atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Sb and one Te atom. There are fifteen inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Te atom. In the second F site, F is bonded in a single-bond geometry to one Te atom. In the third F site, F is bonded in a single-bond geometry to one Te atom. In the fourth F site, F is bonded in a single-bond geometry to one Te atom. In the fifth F site, F is bonded in a single-bond geometry to one Te atom. In the sixth F site, F is bonded in a single-bond geometry to one Te atom. In the seventh F site, F is bonded in a single-bond geometry to one Te atom. In the eighth F site, F is bonded in a single-bond geometry to one Te atom. In the ninth F site, F is bonded in a single-bond geometry to one Te atom. In the tenth F site, F is bonded in a single-bond geometry to one Te atom. In the eleventh F site, F is bonded in a single-bond geometry to one Te atom. In the twelfth F site, F is bonded in a single-bond geometry to one Te atom. In the thirteenth F site, F is bonded in a single-bond geometry to one Te atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Te atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Te atom. In each XeTeSCl(OF2)3 cluster, Xe is bonded in a linear geometry to two O atoms. There are one shorter (2.06 Å) and one longer (2.48 Å) Xe–O bond lengths. Te is bonded in an octahedral geometry to one O and five F atoms. The Te–O bond length is 1.98 Å. There are a spread of Te–F bond distances ranging from 1.85–1.88 Å. S is bonded in a distorted tetrahedral geometry to two O, one Cl, and one F atom. There is one shorter (1.41 Å) and one longer (1.46 Å) S–O bond length. The S–Cl bond length is 1.97 Å. The S–F bond length is 1.57 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Xe and one Te atom. In the second O site, O is bonded in a distorted single-bond geometry to one Xe and one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. Cl is bonded in a single-bond geometry to one S atom. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one S atom. In the second F site, F is bonded in a single-bond geometry to one Te atom. In the third F site, F is bonded in a single-bond geometry to one Te atom. In the fourth F site, F is bonded in a single-bond geometry to one Te atom. In the fifth F site, F is bonded in a single-bond geometry to one Te atom. In the sixth F site, F is bonded in a single-bond geometry to one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi6As9Se4S10(O4F13)5 by Materials Project

Bi6As9S8O16F65(Se)4(SO2)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two sulfur dioxide molecules; one tetraselenetane molecule; and one Bi6As9S8O16F65 ribbon oriented in the (1, 0, 0) direction. In the Bi6As9S8O16F65 ribbon, there are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 5-coordinate geometry to two O and seven F atoms. There are one shorter (2.73 Å) and one longer (2.81 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.18–2.81 Å. In the second Bi site, Bi is bonded in a 9-coordinate geometry to one O and eight F atoms. The Bi–O bond length is 2.78 Å. There are a spread of Bi–F bond distances ranging from 2.19–2.73 Å. In the third Bi site, Bi is bonded in a 3-coordinate geometry to one O and eight F atoms. The Bi–O bond length is 2.71 Å. There are a spread of Bi–F bond distances ranging from 2.19–2.75 Å. There are five inequivalent As sites. In the first As site, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.75–1.81 Å. In the second As site, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.75–1.83 Å. In the third As site, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.75–1.81 Å. In the fourth As site, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.75–1.80 Å. In the fifth As site, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.74–1.79 Å. There are four inequivalent S sites. In the first S site, S is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.44 Å) and one longer (1.46 Å) S–O bond length. In the second S site, S is bonded in a bent 120 degrees geometry to two O atoms. Both S–O bond lengths are 1.45 Å. In the third S site, S is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.44 Å) and one longer (1.46 Å) S–O bond length. In the fourth S site, S is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.44 Å) and one longer (1.46 Å) S–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Bi and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a single-bond geometry to one Bi and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Bi and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one Bi and one S atom. In the sixth O site, O is bonded in a single-bond geometry to one S atom. In the seventh O site, O is bonded in a single-bond geometry to one S atom. In the eighth O site, O is bonded in a single-bond geometry to one S atom. There are thirty-three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a distorted single-bond geometry to one Bi and one As atom. In the third F site, F is bonded in a single-bond geometry to one As atom. In the fourth F site, F is bonded in a single-bond geometry to one Bi and one As atom. In the fifth F site, F is bonded in a single-bond geometry to one As atom. In the sixth F site, F is bonded in a bent 150 degrees geometry to two Bi atoms. In the seventh F site, F is bonded in a single-bond geometry to one As atom. In the eighth F site, F is bonded in a bent 150 degrees geometry to two Bi atoms. In the ninth F site, F is bonded in a single-bond geometry to one As atom. In the tenth F site, F is bonded in a distorted single-bond geometry to one Bi and one As atom. In the eleventh F site, F is bonded in a single-bond geometry to one As atom. In the twelfth F site, F is bonded in a single-bond geometry to one As atom. In the thirteenth F site, F is bonded in a single-bond geometry to one As atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Bi and one As atom. In the fifteenth F site, F is bonded in a single-bond geometry to one As atom. In the sixteenth F site, F is bonded in a distorted single-bond geometry to one Bi and one As atom. In the seventeenth F site, F is bonded in a distorted single-bond geometry to one Bi and one As atom. In the eighteenth F site, F is bonded in a single-bond geometry to one Bi and one As atom. In the nineteenth F site, F is bonded in a single-bond geometry to one As atom. In the twentieth F site, F is bonded in a bent 150 degrees geometry to two Bi atoms. In the twenty-first F site, F is bonded in a single-bond geometry to one As atom. In the twenty-second F site, F is bonded in a single-bond geometry to one Bi and one As atom. In the twenty-third F site, F is bonded in a bent 150 degrees geometry to two Bi atoms. In the twenty-fourth F site, F is bonded in a distorted single-bond geometry to one Bi and one As atom. In the twenty-fifth F site, F is bonded in a single-bond geometry to one As atom. In the twenty-sixth F site, F is bonded in a distorted single-bond geometry to one Bi and one As atom. In the twenty-seventh F site, F is bonded in a single-bond geometry to one As atom. In the twenty-eighth F site, F is bonded in a single-bond geometry to one Bi and one As atom. In the twenty-ninth F site, F is bonded in a single-bond geometry to one As atom. In the thirtieth F site, F is bonded in a single-bond geometry to one As atom. In the thirty-first F site, F is bonded in a linear geometry to two Bi atoms. In the thirty-second F site, F is bonded in a distorted single-bond geometry to one Bi and one As atom. In the thirty-third F site, F is bonded in a linear geometry to two equivalent Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb4F15 by Materials Project

Sb4F15 crystallizes in the orthorhombic Pca2_1 space group. The structure is one-dimensional and consists of two Sb4F15 ribbons oriented in the (0, 1, 0) direction. there are eight inequivalent Sb sites. In the first Sb site, Sb is bonded in a 4-coordinate geometry to four F atoms. There are a spread of Sb–F bond distances ranging from 1.96–2.29 Å. In the second Sb site, Sb is bonded in a 6-coordinate geometry to four F atoms. There are a spread of Sb–F bond distances ranging from 1.93–2.34 Å. In the third Sb site, Sb is bonded in a 4-coordinate geometry to four F atoms. There are a spread of Sb–F bond distances ranging from 1.92–2.28 Å. In the fourth Sb site, Sb is bonded in a 6-coordinate geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.63 Å. In the fifth Sb site, Sb is bonded in a 5-coordinate geometry to five F atoms. There are a spread of Sb–F bond distances ranging from 1.95–2.56 Å. In the sixth Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.99 Å. In the seventh Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.94 Å. In the eighth Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.95 Å. There are thirty inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to two Sb atoms. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a distorted single-bond geometry to two Sb atoms. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the eighth F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the ninth F site, F is bonded in a distorted single-bond geometry to one Sb atom. In the tenth F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In the twelfth F site, F is bonded in a linear geometry to two Sb atoms. In the thirteenth F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the fourteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifteenth F site, F is bonded in a distorted single-bond geometry to one Sb atom. In the sixteenth F site, F is bonded in a distorted single-bond geometry to one Sb atom. In the seventeenth F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the eighteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the nineteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the twentieth F site, F is bonded in a single-bond geometry to one Sb atom. In the twenty-first F site, F is bonded in a distorted bent 150 degrees geometry to two Sb atoms. In the twenty-second F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the twenty-third F site, F is bonded in a single-bond geometry to one Sb atom. In the twenty-fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the twenty-fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the twenty-sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the twenty-seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the twenty-eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the twenty-ninth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirtieth F site, F is bonded in a distorted single-bond geometry to two Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Fe2CuF14 by Materials Project

Ba2Fe2CuF14 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 11-coordinate geometry to eleven F atoms. There are a spread of Ba–F bond distances ranging from 2.65–3.28 Å. In the second Ba site, Ba is bonded in a 11-coordinate geometry to eleven F atoms. There are a spread of Ba–F bond distances ranging from 2.70–3.34 Å. In the third Ba site, Ba is bonded in a 11-coordinate geometry to eleven F atoms. There are a spread of Ba–F bond distances ranging from 2.69–3.34 Å. In the fourth Ba site, Ba is bonded in a 11-coordinate geometry to eleven F atoms. There are a spread of Ba–F bond distances ranging from 2.66–3.32 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in an octahedral geometry to six F atoms. There are a spread of Fe–F bond distances ranging from 1.85–2.18 Å. In the second Fe site, Fe is bonded in an octahedral geometry to six F atoms. There are a spread of Fe–F bond distances ranging from 1.83–2.18 Å. In the third Fe site, Fe is bonded in an octahedral geometry to six F atoms. There are a spread of Fe–F bond distances ranging from 1.82–2.16 Å. In the fourth Fe site, Fe is bonded in an octahedral geometry to six F atoms. There are a spread of Fe–F bond distances ranging from 1.85–2.16 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to four F atoms. There is two shorter (1.77 Å) and two longer (1.83 Å) Cu–F bond length. In the second Cu site, Cu is bonded in a distorted square co-planar geometry to four F atoms. There is two shorter (1.77 Å) and two longer (1.83 Å) Cu–F bond length. There are twenty-eight inequivalent F sites. In the first F site, F is bonded in a distorted bent 150 degrees geometry to one Ba and one Fe atom. In the second F site, F is bonded in a distorted single-bond geometry to two Ba and one Fe atom. In the third F site, F is bonded in a distorted single-bond geometry to two Ba and one Fe atom. In the fourth F site, F is bonded in a distorted bent 120 degrees geometry to two equivalent Ba and one Fe atom. In the fifth F site, F is bonded in a distorted single-bond geometry to one Ba and one Cu atom. In the sixth F site, F is bonded in a distorted single-bond geometry to one Ba and one Cu atom. In the seventh F site, F is bonded in a distorted single-bond geometry to two Ba and one Fe atom. In the eighth F site, F is bonded in a distorted bent 150 degrees geometry to one Ba and one Fe atom. In the ninth F site, F is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Fe atom. In the tenth F site, F is bonded in a distorted single-bond geometry to two equivalent Ba and one Fe atom. In the eleventh F site, F is bonded in a distorted single-bond geometry to two Ba and one Fe atom. In the twelfth F site, F is bonded in a distorted bent 120 degrees geometry to two equivalent Ba and one Fe atom. In the thirteenth F site, F is bonded in a single-bond geometry to two Ba and one Fe atom. In the fourteenth F site, F is bonded in a single-bond geometry to two Ba and one Fe atom. In the fifteenth F site, F is bonded in a distorted single-bond geometry to one Ba and one Cu atom. In the sixteenth F site, F is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Fe atom. In the seventeenth F site, F is bonded in a 2-coordinate geometry to one Ba, one Fe, and one Cu atom. In the eighteenth F site, F is bonded in a distorted bent 150 degrees geometry to one Ba and one Fe atom. In the nineteenth F site, F is bonded in a 2-coordinate geometry to one Ba, one Fe, and one Cu atom. In the twentieth F site, F is bonded in a 2-coordinate geometry to one Ba, one Fe, and one Cu atom. In the twenty-first F site, F is bonded in a distorted single-bond geometry to two Ba and one Fe atom. In the twenty-second F site, F is bonded in a single-bond geometry to two Ba and one Fe atom. In the twenty-third F site, F is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Fe atom. In the twenty-fourth F site, F is bonded in a 2-coordinate geometry to one Ba, one Fe, and one Cu atom. In the twenty-fifth F site, F is bonded in a distorted single-bond geometry to one Ba and one Cu atom. In the twenty-sixth F site, F is bonded in a distorted bent 150 degrees geometry to one Ba and one Fe atom. In the twenty-seventh F site, F is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Fe atom. In the twenty-eighth F site, F is bonded in a 1-coordinate geometry to two equivalent Ba and one Fe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbXeO2F7 by Materials Project

XeSbO2F7 is alpha Po structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one XeSbO2F7 cluster. there are four inequivalent Xe sites. In the first Xe site, Xe is bonded in a 6-coordinate geometry to two O and four F atoms. There is one shorter (1.84 Å) and one longer (1.85 Å) Xe–O bond length. There are a spread of Xe–F bond distances ranging from 2.03–2.65 Å. In the second Xe site, Xe is bonded in a 6-coordinate geometry to two O and four F atoms. Both Xe–O bond lengths are 1.84 Å. There are a spread of Xe–F bond distances ranging from 2.03–2.64 Å. In the third Xe site, Xe is bonded in a 6-coordinate geometry to two O and four F atoms. Both Xe–O bond lengths are 1.84 Å. There are a spread of Xe–F bond distances ranging from 2.03–2.66 Å. In the fourth Xe site, Xe is bonded in a 6-coordinate geometry to two O and four F atoms. Both Xe–O bond lengths are 1.84 Å. There are a spread of Xe–F bond distances ranging from 2.04–2.67 Å. There are four inequivalent Sb sites. In the first Sb site, Sb is bonded in an octahedral geometry to six F atoms. There is three shorter (1.90 Å) and three longer (1.96 Å) Sb–F bond length. In the second Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.98 Å. In the third Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.98 Å. In the fourth Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.98 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Xe atom. In the second O site, O is bonded in a single-bond geometry to one Xe atom. In the third O site, O is bonded in a single-bond geometry to one Xe atom. In the fourth O site, O is bonded in a single-bond geometry to one Xe atom. In the fifth O site, O is bonded in a single-bond geometry to one Xe atom. In the sixth O site, O is bonded in a single-bond geometry to one Xe atom. In the seventh O site, O is bonded in a single-bond geometry to one Xe atom. In the eighth O site, O is bonded in a single-bond geometry to one Xe atom. There are twenty-eight inequivalent F sites. In the first F site, F is bonded in a distorted linear geometry to one Xe and one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Xe and one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Xe and one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a single-bond geometry to one Xe and one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Xe and one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Xe and one Sb atom. In the tenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In the twelfth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventeenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eighteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the nineteenth F site, F is bonded in a single-bond geometry to one Xe and one Sb atom. In the twentieth F site, F is bonded in a single-bond geometry to one Xe and one Sb atom. In the twenty-first F site, F is bonded in a single-bond geometry to one Xe and one Sb atom. In the twenty-second F site, F is bonded in a distorted single-bond geometry to one Xe and one Sb atom. In the twenty-third F site, F is bonded in a distorted linear geometry to one Xe and one Sb atom. In the twenty-fourth F site, F is bonded in a distorted linear geometry to one Xe and one Sb atom. In the twenty-fifth F site, F is bonded in a single-bond geometry to one Xe atom. In the twenty-sixth F site, F is bonded in a single-bond geometry to one Xe atom. In the twenty-seventh F site, F is bonded in a single-bond geometry to one Xe atom. In the twenty-eighth F site, F is bonded in a single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdSb5OF28 by Materials Project

(CdSb5F28)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four water molecules and two CdSb5F28 ribbons oriented in the (1, 0, 0) direction. In each CdSb5F28 ribbon, Cd is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Cd–F bond distances ranging from 2.33–2.68 Å. There are five inequivalent Sb sites. In the first Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.95 Å. In the second Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Sb–F bond distances ranging from 1.87–2.08 Å. In the third Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Sb–F bond distances ranging from 1.88–2.04 Å. In the fourth Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Sb–F bond distances ranging from 1.88–2.11 Å. In the fifth Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Sb–F bond distances ranging from 1.88–2.05 Å. There are twenty-eight inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a bent 150 degrees geometry to one Cd and one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the eighth F site, F is bonded in a bent 150 degrees geometry to one Cd and one Sb atom. In the ninth F site, F is bonded in a bent 150 degrees geometry to one Cd and one Sb atom. In the tenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eleventh F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the twelfth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifteenth F site, F is bonded in a distorted bent 150 degrees geometry to one Cd and one Sb atom. In the sixteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventeenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eighteenth F site, F is bonded in a distorted bent 150 degrees geometry to one Cd and one Sb atom. In the nineteenth F site, F is bonded in a bent 150 degrees geometry to one Cd and one Sb atom. In the twentieth F site, F is bonded in a single-bond geometry to one Cd and one Sb atom. In the twenty-first F site, F is bonded in a single-bond geometry to one Sb atom. In the twenty-second F site, F is bonded in a single-bond geometry to one Sb atom. In the twenty-third F site, F is bonded in a single-bond geometry to one Sb atom. In the twenty-fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the twenty-fifth F site, F is bonded in a distorted linear geometry to one Cd and one Sb atom. In the twenty-sixth F site, F is bonded in a bent 120 degrees geometry to one Cd and one Sb atom. In the twenty-seventh F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the twenty-eighth F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ca29ZrSi16(O7F2)8 by Materials Project

Na2Ca29ZrSi16(O7F2)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to three O and three F atoms. There are a spread of Na–O bond distances ranging from 2.35–2.55 Å. There are a spread of Na–F bond distances ranging from 2.28–2.57 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to five O and three F atoms. There are a spread of Na–O bond distances ranging from 2.42–2.81 Å. There are a spread of Na–F bond distances ranging from 2.39–2.64 Å. There are twenty-nine inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of Ca–O bond distances ranging from 2.33–2.66 Å. The Ca–F bond length is 2.44 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of Ca–O bond distances ranging from 2.27–2.68 Å. The Ca–F bond length is 2.30 Å. In the third Ca site, Ca is bonded in a 4-coordinate geometry to four O and one F atom. There are a spread of Ca–O bond distances ranging from 2.25–2.74 Å. The Ca–F bond length is 2.27 Å. In the fourth Ca site, Ca is bonded in a 5-coordinate geometry to two O and three F atoms. There are one shorter (2.35 Å) and one longer (2.66 Å) Ca–O bond lengths. There are a spread of Ca–F bond distances ranging from 2.16–2.37 Å. In the fifth Ca site, Ca is bonded in a 7-coordinate geometry to four O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.53 Å. There are a spread of Ca–F bond distances ranging from 2.37–2.61 Å. In the sixth Ca site, Ca is bonded in a 5-coordinate geometry to two O and three F atoms. There are one shorter (2.32 Å) and one longer (2.39 Å) Ca–O bond lengths. There are a spread of Ca–F bond distances ranging from 2.23–2.27 Å. In the seventh Ca site, Ca is bonded in a 8-coordinate geometry to one Si, six O, and one F atom. The Ca–Si bond length is 2.98 Å. There are a spread of Ca–O bond distances ranging from 2.39–3.10 Å. The Ca–F bond length is 2.85 Å. In the eighth Ca site, Ca is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of Ca–O bond distances ranging from 2.31–2.62 Å. The Ca–F bond length is 2.45 Å. In the ninth Ca site, Ca is bonded in a 4-coordinate geometry to four O and one F atom. There are a spread of Ca–O bond distances ranging from 2.31–2.84 Å. The Ca–F bond length is 2.22 Å. In the tenth Ca site, Ca is bonded in a 7-coordinate geometry to five O and two F atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.97 Å. There are one shorter (2.40 Å) and one longer (2.67 Å) Ca–F bond lengths. In the eleventh Ca site, Ca is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of Ca–O bond distances ranging from 2.36–2.63 Å. The Ca–F bond length is 2.31 Å. In the twelfth Ca site, Ca is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of Ca–O bond distances ranging from 2.34–2.56 Å. The Ca–F bond length is 2.30 Å. In the thirteenth Ca site, Ca is bonded in a 5-coordinate geometry to four O and two F atoms. There are a spread of Ca–O bond distances ranging from 2.21–2.66 Å. There are one shorter (2.29 Å) and one longer (2.44 Å) Ca–F bond lengths. In the fourteenth Ca site, Ca is bonded in a 6-coordinate geometry to three O and three F atoms. There are two shorter (2.35 Å) and one longer (2.50 Å) Ca–O bond lengths. There are a spread of Ca–F bond distances ranging from 2.25–2.84 Å. In the fifteenth Ca site, Ca is bonded in a 5-coordinate geometry to two O and three F atoms. There are one shorter (2.21 Å) and one longer (2.34 Å) Ca–O bond lengths. There are a spread of Ca–F bond distances ranging from 2.13–2.28 Å. In the sixteenth Ca site, Ca is bonded in a 7-coordinate geometry to one Si, four O, and two F atoms. The Ca–Si bond length is 2.87 Å. There are a spread of Ca–O bond distances ranging from 2.25–2.71 Å. There are one shorter (2.29 Å) and one longer (2.37 Å) Ca–F bond lengths. In the seventeenth Ca site, Ca is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Ca–O bond distances ranging from 2.36–2.71 Å. The Ca–F bond length is 2.63 Å. In the eighteenth Ca site, Ca is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of Ca–O bond distances ranging from 2.31–2.85 Å. The Ca–F bond length is 2.17 Å. In the nineteenth Ca site, Ca is bonded to three O and three F atoms to form distorted CaO3F3 pentagonal pyramids that share corners with two SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.27–2.53 Å. There are a spread of Ca–F bond distances ranging from 2.24–2.52 Å. In the twentieth Ca site, Ca is bonded in a 5-coordinate geometry to three O and two F atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.49 Å. There are one shorter (2.39 Å) and one longer (2.40 Å) Ca–F bond lengths. In the twenty-first Ca site, Ca is bonded in a 5-coordinate geometry to four O and one F atom. There are a spread of Ca–O bond distances ranging from 2.34–2.47 Å. The Ca–F bond length is 2.44 Å. In the twenty-second Ca site, Ca is bonded in a 5-coordinate geometry to four O and one F atom. There are a spread of Ca–O bond distances ranging from 2.20–2.51 Å. The Ca–F bond length is 2.38 Å. In the twenty-third Ca site, Ca is bonded in a 7-coordinate geometry to one Si, five O, and one F atom. The Ca–Si bond length is 2.86 Å. There are a spread of Ca–O bond distances ranging from 2.34–2.79 Å. The Ca–F bond length is 2.75 Å. In the twenty-fourth Ca site, Ca is bonded in a 4-coordinate geometry to three O and two F atoms. There are a spread of Ca–O bond distances ranging from 2.31–3.11 Å. There are one shorter (2.21 Å) and one longer (2.35 Å) Ca–F bond lengths. In the twenty-fifth Ca site, Ca is bonded in a 5-coordinate geometry to four O and one F atom. There are a spread of Ca–O bond distances ranging from 2.30–2.58 Å. The Ca–F bond length is 2.22 Å. In the twenty-sixth Ca site, Ca is bonded in a 5-coordinate geometry to two O and three F atoms. There are one shorter (2.36 Å) and one longer (2.52 Å) Ca–O bond lengths. There are a spread of Ca–F bond distances ranging from 2.27–2.30 Å. In the twenty-seventh Ca site, Ca is bonded in a 6-coordinate geometry to three O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.61 Å. There are a spread of Ca–F bond distances ranging from 2.25–2.60 Å. In the twenty-eighth Ca site, Ca is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of Ca–O bond distances ranging from 2.41–2.72 Å. The Ca–F bond length is 2.26 Å. In the twenty-ninth Ca site, Ca is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Ca–O bond distances ranging from 2.31–3.03 Å. The Ca–F bond length is 2.42 Å. Zr is bonded to six O and one F atom to form distorted ZrO6F pentagonal bipyramids that share corners with two SiO4 tetrahedra and an edgeedge with one SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.26 Å. The Zr–F bond length is 2.18 Å. There are sixteen inequivalent Si sites. In the first Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si site, Si is bonded in a distorted trigonal non-coplanar geometry to one Ca and three O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.80 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share an edgeedge with one ZrO6F pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fourth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.74 Å. In the fifth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6F pentagonal bipyramid, a cornercorner with one CaO3F3 pentagonal pyramid, and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.75 Å. In the seventh Si site, Si is bonded in a distorted trigonal non-coplanar geometry to one Ca and three O atoms. There are a spread of Si–O bond distances ranging from 1.65–1.75 Å. In the eighth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.61–1.71 Å. In the ninth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.61–1.71 Å. In the tenth Si site, Si is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.78 Å. In the eleventh Si site, Si is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.83 Å. In the twelfth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.71 Å. In the thirteenth Si site, Si is bonded in a 3-coordinate geometry to two O and one F atom. There is one shorter (1.64 Å) and one longer (1.69 Å) Si–O bond length. The Si–F bond length is 1.88 Å. In the fourteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6F pentagonal bipyramid, a cornercorner with one CaO3F3 pentagonal pyramid, and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the fifteenth Si site, Si is bonded in a distorted trigonal non-coplanar geometry to one Ca and three O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.80 Å. In the sixteenth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. There are fifty-six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Ca and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to two Ca and one Si atom. In the third O site, O is bonded in a 5-coordinate geometry to four Ca and one O atom. The O–O bond length is 1.52 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to three Ca and one Si atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one Ca, one Si, and one O atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two Ca and one Si atom. In the seventh O site, O is bonded to one Na, two Ca, and one Si atom to form distorted ONaCa2Si trigonal pyramids that share a cornercorner with one OCa3O tetrahedra, a cornercorner with one FCa4 tetrahedra, an edgeedge with one ONaCaZrSi tetrahedra, and edges with two FNaCa3 tetrahedra. In the eighth O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si tetrahedra that share corners with three FNaCa3 tetrahedra and an edgeedge with one OCa3Si tetrahedra. In the ninth O site, O is bonded in a 1-coordinate geometry to three Ca and one Si atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to three Ca and one Si atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to three Ca and one Si atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to two Ca and two Si atoms. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one Ca and two Si atoms. In the sixteenth O

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4La13Cu17O35F16 by Materials Project

Sr4La13Cu17O35F16 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded to eight O and four F atoms to form SrO8F4 cuboctahedra that share corners with twelve SrO8F4 cuboctahedra, faces with six SrO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.79 Å. There are two shorter (2.77 Å) and two longer (2.79 Å) Sr–F bond lengths. In the second Sr site, Sr is bonded to ten O and two equivalent F atoms to form SrO10F2 cuboctahedra that share corners with eight SrO8F4 cuboctahedra, faces with five SrO8F4 cuboctahedra, and faces with eight CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.92 Å. Both Sr–F bond lengths are 2.71 Å. In the third Sr site, Sr is bonded to eight O and four F atoms to form distorted SrO8F4 cuboctahedra that share corners with four equivalent LaO8F4 cuboctahedra, corners with eight SrO8F4 cuboctahedra, a faceface with one LaO8F4 cuboctahedra, faces with five SrO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.08 Å. There are two shorter (2.62 Å) and two longer (3.02 Å) Sr–F bond lengths. In the fourth Sr site, Sr is bonded to eight O and four F atoms to form SrO8F4 cuboctahedra that share corners with twelve SrO8F4 cuboctahedra, faces with six SrO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.83 Å. There are two shorter (2.74 Å) and two longer (2.82 Å) Sr–F bond lengths. There are thirteen inequivalent La sites. In the first La site, La is bonded to eight O and four F atoms to form distorted LaO8F4 cuboctahedra that share corners with four equivalent SrO8F4 cuboctahedra, corners with eight LaO8F4 cuboctahedra, a faceface with one SrO8F4 cuboctahedra, faces with five LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of La–O bond distances ranging from 2.52–3.00 Å. There are two shorter (2.56 Å) and two longer (2.95 Å) La–F bond lengths. In the second La site, La is bonded to eight O and four F atoms to form LaO8F4 cuboctahedra that share corners with twelve LaO8F4 cuboctahedra, faces with six LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of La–O bond distances ranging from 2.71–2.84 Å. There are two shorter (2.72 Å) and two longer (2.82 Å) La–F bond lengths. In the third La site, La is bonded to eight O and four F atoms to form LaO8F4 cuboctahedra that share corners with twelve LaO8F4 cuboctahedra, faces with six LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of La–O bond distances ranging from 2.63–2.90 Å. There are two shorter (2.65 Å) and two longer (2.88 Å) La–F bond lengths. In the fourth La site, La is bonded to eight O and four F atoms to form LaO8F4 cuboctahedra that share corners with twelve LaO8F4 cuboctahedra, faces with six LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.79 Å. There are two shorter (2.77 Å) and two longer (2.78 Å) La–F bond lengths. In the fifth La site, La is bonded to eight O and four F atoms to form LaO8F4 cuboctahedra that share corners with twelve LaO8F4 cuboctahedra, faces with six LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of La–O bond distances ranging from 2.75–2.81 Å. There are two shorter (2.75 Å) and two longer (2.80 Å) La–F bond lengths. In the sixth La site, La is bonded to eight O and four F atoms to form LaO8F4 cuboctahedra that share corners with twelve LaO8F4 cuboctahedra, faces with six LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. All La–O bond lengths are 2.78 Å. There are two shorter (2.77 Å) and two longer (2.78 Å) La–F bond lengths. In the seventh La site, La is bonded to eight O and four F atoms to form LaO8F4 cuboctahedra that share corners with twelve LaO8F4 cuboctahedra, faces with six LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. All La–O bond lengths are 2.78 Å. There are two shorter (2.77 Å) and two longer (2.78 Å) La–F bond lengths. In the eighth La site, La is bonded to eight O and four F atoms to form LaO8F4 cuboctahedra that share corners with twelve LaO8F4 cuboctahedra, faces with six LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of La–O bond distances ranging from 2.76–2.80 Å. There are two shorter (2.75 Å) and two longer (2.79 Å) La–F bond lengths. In the ninth La site, La is bonded to eight O and four F atoms to form LaO8F4 cuboctahedra that share corners with twelve LaO8F4 cuboctahedra, faces with six LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.79 Å. There are two shorter (2.77 Å) and two longer (2.78 Å) La–F bond lengths. In the tenth La site, La is bonded to eight O and four F atoms to form LaO8F4 cuboctahedra that share corners with twelve LaO8F4 cuboctahedra, faces with six LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of La–O bond distances ranging from 2.65–2.88 Å. There are two shorter (2.67 Å) and two longer (2.86 Å) La–F bond lengths. In the eleventh La site, La is bonded to eight O and four F atoms to form LaO8F4 cuboctahedra that share corners with twelve LaO8F4 cuboctahedra, faces with six LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of La–O bond distances ranging from 2.72–2.83 Å. There are two shorter (2.73 Å) and two longer (2.82 Å) La–F bond lengths. In the twelfth La site, La is bonded to eight O and four F atoms to form distorted LaO8F4 cuboctahedra that share corners with eight LaO8F4 cuboctahedra, faces with five LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of La–O bond distances ranging from 2.55–2.98 Å. There are two shorter (2.58 Å) and two longer (2.94 Å) La–F bond lengths. In the thirteenth La site, La is bonded in a 12-coordinate geometry to ten O and two equivalent F atoms. There are a spread of La–O bond distances ranging from 2.47–3.16 Å. Both La–F bond lengths are 3.12 Å. There are seventeen inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra and faces with four equivalent SrO10F2 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Cu–O bond distances ranging from 1.93–2.04 Å. In the second Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight LaO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Cu–O bond distances ranging from 1.94–1.98 Å. Both Cu–F bond lengths are 1.97 Å. In the third Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO6 octahedra and faces with eight SrO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cu–O bond distances ranging from 1.94–1.96 Å. Both Cu–F bond lengths are 1.97 Å. In the fourth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight SrO8F4 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–O bond distances ranging from 1.95–1.97 Å. Both Cu–F bond lengths are 1.96 Å. In the fifth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight SrO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Cu–O bond distances ranging from 1.93–1.99 Å. Both Cu–F bond lengths are 1.97 Å. In the sixth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra, faces with four equivalent SrO8F4 cuboctahedra, and faces with four equivalent LaO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Cu–O bond distances ranging from 1.90–2.02 Å. Both Cu–F bond lengths are 1.98 Å. In the seventh Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight LaO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Cu–O bond distances ranging from 1.94–1.99 Å. Both Cu–F bond lengths are 1.97 Å. In the eighth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight LaO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cu–O bond distances ranging from 1.94–1.97 Å. Both Cu–F bond lengths are 1.97 Å. In the ninth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight LaO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is three shorter (1.96 Å) and one longer (1.97 Å) Cu–O bond length. Both Cu–F bond lengths are 1.97 Å. In the tenth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight LaO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Cu–O bond lengths are 1.96 Å. Both Cu–F bond lengths are 1.97 Å. In the eleventh Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight LaO8F4 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.96 Å. Both Cu–F bond lengths are 1.97 Å. In the twelfth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight LaO8F4 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.96 Å. Both Cu–F bond lengths are 1.97 Å. In the thirteenth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight LaO8F4 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.96 Å. Both Cu–F bond lengths are 1.97 Å. In the fourteenth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight LaO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Cu–O bond lengths are 1.96 Å. Both Cu–F bond lengths are 1.97 Å. In the fifteenth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight LaO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.96 Å) and one longer (1.97 Å) Cu–O bond length. Both Cu–F bond lengths are 1.97 Å. In the sixteenth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight LaO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Cu–O bond distances ranging from 1.95–1.97 Å. Both Cu–F bond lengths are 1.97 Å. In the seventeenth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO6 octahedra and faces with four equivalent LaO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca9PrF20 by Materials Project

Ca9PrF20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Ca sites. In the first Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.37–2.41 Å. In the second Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.37–2.41 Å. In the third Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.37–2.42 Å. In the fourth Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.40–2.43 Å. In the fifth Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.38–2.44 Å. In the sixth Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.38–2.45 Å. In the seventh Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.37–2.41 Å. In the eighth Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.37–2.42 Å. In the ninth Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.37–2.43 Å. Pr is bonded in a body-centered cubic geometry to eight F atoms. There are seven shorter (2.48 Å) and one longer (2.49 Å) Pr–F bond lengths. There are twenty inequivalent F sites. In the first F site, F is bonded to three Ca and one Pr atom to form FCa3Pr tetrahedra that share corners with sixteen FCa3Pr tetrahedra and edges with six FCa4 tetrahedra. In the second F site, F is bonded to three Ca and one Pr atom to form FCa3Pr tetrahedra that share corners with sixteen FCa4 tetrahedra and edges with six FCa3Pr tetrahedra. In the third F site, F is bonded to four Ca atoms to form FCa4 tetrahedra that share corners with sixteen FCa4 tetrahedra and edges with six FCa3Pr tetrahedra. In the fourth F site, F is bonded to four Ca atoms to form FCa4 tetrahedra that share corners with sixteen FCa4 tetrahedra and edges with six FCa3Pr tetrahedra. In the fifth F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the sixth F site, F is bonded to three Ca and one Pr atom to form a mixture of corner and edge-sharing FCa3Pr tetrahedra. In the seventh F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the eighth F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the ninth F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the tenth F site, F is bonded to four Ca atoms to form FCa4 tetrahedra that share corners with sixteen FCa4 tetrahedra and edges with six FCa3Pr tetrahedra. In the eleventh F site, F is bonded to three Ca and one Pr atom to form a mixture of corner and edge-sharing FCa3Pr tetrahedra. In the twelfth F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the thirteenth F site, F is bonded to three Ca and one Pr atom to form FCa3Pr tetrahedra that share corners with sixteen FCa4 tetrahedra and edges with six FCa3Pr tetrahedra. In the fourteenth F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the fifteenth F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the sixteenth F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the seventeenth F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the eighteenth F site, F is bonded to three Ca and one Pr atom to form a mixture of corner and edge-sharing FCa3Pr tetrahedra. In the nineteenth F site, F is bonded to three Ca and one Pr atom to form a mixture of corner and edge-sharing FCa3Pr tetrahedra. In the twentieth F site, F is bonded to three Ca and one Pr atom to form a mixture of corner and edge-sharing FCa3Pr tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdP2Xe5F22 by Materials Project

Xe5CdP2F22 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four Xe5CdP2F22 clusters. there are five inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.04 Å) and one longer (2.13 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.04 Å) and one longer (2.12 Å) Xe–F bond lengths. In the third Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.04 Å) and one longer (2.13 Å) Xe–F bond lengths. In the fourth Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.06 Å) and one longer (2.10 Å) Xe–F bond lengths. In the fifth Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.04 Å) and one longer (2.13 Å) Xe–F bond lengths. Cd is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Cd–F bond distances ranging from 2.28–2.52 Å. There are two inequivalent P sites. In the first P site, P is bonded in an octahedral geometry to six F atoms. There are a spread of P–F bond distances ranging from 1.62–1.71 Å. In the second P site, P is bonded in an octahedral geometry to six F atoms. There are a spread of P–F bond distances ranging from 1.62–1.70 Å. There are twenty-two inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Xe and one Cd atom. In the second F site, F is bonded in a single-bond geometry to one P atom. In the third F site, F is bonded in a single-bond geometry to one P atom. In the fourth F site, F is bonded in a distorted bent 120 degrees geometry to one Cd and one P atom. In the fifth F site, F is bonded in a bent 120 degrees geometry to one Xe and one Cd atom. In the sixth F site, F is bonded in a single-bond geometry to one Xe atom. In the seventh F site, F is bonded in a bent 150 degrees geometry to one Cd and one P atom. In the eighth F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Cd atom. In the ninth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Cd atom. In the tenth F site, F is bonded in a single-bond geometry to one P atom. In the eleventh F site, F is bonded in a single-bond geometry to one Xe atom. In the twelfth F site, F is bonded in a single-bond geometry to one P atom. In the thirteenth F site, F is bonded in a single-bond geometry to one P atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifteenth F site, F is bonded in a single-bond geometry to one P atom. In the sixteenth F site, F is bonded in a single-bond geometry to one Xe atom. In the seventeenth F site, F is bonded in a single-bond geometry to one P atom. In the eighteenth F site, F is bonded in a single-bond geometry to one Xe atom. In the nineteenth F site, F is bonded in a single-bond geometry to one P atom. In the twentieth F site, F is bonded in a single-bond geometry to one P atom. In the twenty-first F site, F is bonded in a bent 120 degrees geometry to one Xe and one Cd atom. In the twenty-second F site, F is bonded in a single-bond geometry to one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaP2Xe5F22 by Materials Project

Xe5CaP2F22 crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of four Xe5CaP2F22 ribbons oriented in the (1, 0, 0) direction. there are five inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.05 Å) and one longer (2.11 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.04 Å) and one longer (2.12 Å) Xe–F bond lengths. In the third Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.05 Å) and one longer (2.12 Å) Xe–F bond lengths. In the fourth Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.07 Å) and one longer (2.10 Å) Xe–F bond lengths. In the fifth Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.05 Å) and one longer (2.11 Å) Xe–F bond lengths. Ca is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Ca–F bond distances ranging from 2.34–2.75 Å. There are two inequivalent P sites. In the first P site, P is bonded in an octahedral geometry to six F atoms. There are a spread of P–F bond distances ranging from 1.62–1.68 Å. In the second P site, P is bonded in an octahedral geometry to six F atoms. There are a spread of P–F bond distances ranging from 1.63–1.70 Å. There are twenty-two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a bent 120 degrees geometry to one Xe and one Ca atom. In the fourth F site, F is bonded in a single-bond geometry to one P atom. In the fifth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ca atom. In the sixth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ca atom. In the seventh F site, F is bonded in a single-bond geometry to one Xe atom. In the eighth F site, F is bonded in a single-bond geometry to one P atom. In the ninth F site, F is bonded in a distorted single-bond geometry to one Ca and one P atom. In the tenth F site, F is bonded in a single-bond geometry to one P atom. In the eleventh F site, F is bonded in a single-bond geometry to one P atom. In the twelfth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ca atom. In the thirteenth F site, F is bonded in a single-bond geometry to one P atom. In the fourteenth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ca atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Ca and one P atom. In the sixteenth F site, F is bonded in a distorted bent 150 degrees geometry to one Ca and one P atom. In the seventeenth F site, F is bonded in a single-bond geometry to one P atom. In the eighteenth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ca atom. In the nineteenth F site, F is bonded in a single-bond geometry to one P atom. In the twentieth F site, F is bonded in a single-bond geometry to one P atom. In the twenty-first F site, F is bonded in a single-bond geometry to one P atom. In the twenty-second F site, F is bonded in a single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgAs2Xe5F22 by Materials Project

Xe5HgAs2F22 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four Xe5HgAs2F22 clusters. there are five inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.07 Å) and one longer (2.11 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.04 Å) and one longer (2.15 Å) Xe–F bond lengths. In the third Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.04 Å) and one longer (2.13 Å) Xe–F bond lengths. In the fourth Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.04 Å) and one longer (2.14 Å) Xe–F bond lengths. In the fifth Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.04 Å) and one longer (2.13 Å) Xe–F bond lengths. Hg is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Hg–F bond distances ranging from 2.31–2.64 Å. There are two inequivalent As sites. In the first As site, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.76–1.81 Å. In the second As site, As is bonded in an octahedral geometry to six F atoms. There is five shorter (1.77 Å) and one longer (1.82 Å) As–F bond length. There are twenty-two inequivalent F sites. In the first F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Hg atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Xe and one Hg atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a single-bond geometry to one As atom. In the sixth F site, F is bonded in a single-bond geometry to one Xe atom. In the seventh F site, F is bonded in a single-bond geometry to one As atom. In the eighth F site, F is bonded in a single-bond geometry to one As atom. In the ninth F site, F is bonded in a single-bond geometry to one As atom. In the tenth F site, F is bonded in a single-bond geometry to one As atom. In the eleventh F site, F is bonded in a bent 150 degrees geometry to one Xe and one Hg atom. In the twelfth F site, F is bonded in a single-bond geometry to one Hg and one As atom. In the thirteenth F site, F is bonded in a single-bond geometry to one As atom. In the fourteenth F site, F is bonded in a single-bond geometry to one As atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Xe atom. In the sixteenth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Hg atom. In the seventeenth F site, F is bonded in a single-bond geometry to one Xe atom. In the eighteenth F site, F is bonded in a bent 120 degrees geometry to one Xe and one Hg atom. In the nineteenth F site, F is bonded in a single-bond geometry to one As atom. In the twentieth F site, F is bonded in a single-bond geometry to one Hg and one As atom. In the twenty-first F site, F is bonded in a single-bond geometry to one As atom. In the twenty-second F site, F is bonded in a single-bond geometry to one As atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbF3 by Materials Project

RbF3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Rb sites. In the first Rb site, Rb is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of Rb–F bond distances ranging from 2.82–3.28 Å. In the second Rb site, Rb is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of Rb–F bond distances ranging from 2.82–3.32 Å. In the third Rb site, Rb is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of Rb–F bond distances ranging from 2.82–3.28 Å. In the fourth Rb site, Rb is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of Rb–F bond distances ranging from 2.82–3.31 Å. There are twelve inequivalent F sites. In the first F site, F is bonded in a 5-coordinate geometry to four Rb and one F atom. The F–F bond length is 1.73 Å. In the second F site, F is bonded to four Rb and one F atom to form distorted corner-sharing FRb4F trigonal bipyramids. The F–F bond length is 1.73 Å. In the third F site, F is bonded in a 5-coordinate geometry to four Rb and one F atom. The F–F bond length is 1.74 Å. In the fourth F site, F is bonded to four Rb and one F atom to form distorted corner-sharing FRb4F trigonal bipyramids. The F–F bond length is 1.73 Å. In the fifth F site, F is bonded in a 4-coordinate geometry to three Rb and one F atom. The F–F bond length is 1.74 Å. In the sixth F site, F is bonded in a 4-coordinate geometry to three Rb and one F atom. The F–F bond length is 1.73 Å. In the seventh F site, F is bonded in a 4-coordinate geometry to three Rb and one F atom. The F–F bond length is 1.73 Å. In the eighth F site, F is bonded in a 4-coordinate geometry to three Rb and one F atom. The F–F bond length is 1.73 Å. In the ninth F site, F is bonded in a 5-coordinate geometry to three Rb and two F atoms. In the tenth F site, F is bonded in a 5-coordinate geometry to three Rb and two F atoms. In the eleventh F site, F is bonded in a 5-coordinate geometry to three Rb and two F atoms. In the twelfth F site, F is bonded in a 5-coordinate geometry to three Rb and two F atoms.

36 MATERIALS SCIENCE↗